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101. Full Text A cationic benzocorrole Cu(ii) complex as a highly stable antiaromatic system (Electronic supplementary information (ESI) available. CCDC 1981394. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cc06703b)
by Fan Wu and Jialiang Xu and Hu Gao and Chenhong Li and Shuai Xu and Hidemitsu Uno and Yan Xu and Yue Zhao and Zhen Shen
Chemical communications (Cambridge, England), ISSN 1359-7345, 01/2021, Volume 57, Issue 3, pp. 383 - 386
Diagnostic systems | Ring currents | Copper | Crystallography | Crystal structure
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102. Full Text Analysis of Multi-Hit Crystals in Serial Synchrotron Crystallography Experiments Using High-Viscosity Injectors
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 49
Viscosity | Data analysis | Injectors | Free electrons | Free electron lasers | Dosage | Crystallography | Experiments | Diffraction patterns | Single crystals | X rays | Microscopy | Synchrotrons | Data collection | Flow velocity | Silicones | Radiation damage | Room temperature | Impact damage | Methods | Crystal structure | Structural analysis
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103. Full Text Regioselective and stereoselective cleavages of P–S/C–S bonds by lithium and the formation of P-stereogenic functional phosphine derivatives (Electronic supplementary information (ESI) available. CCDC 1975582, 1975583, 1975584 and 2010827. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0qo00891e)
by Xiao-Ning Wang and Zhan-Cai Li and Yu Zhang and Bing-Xia Yan and Hong-Xing Zheng and Qiang Li and Chang-Qiu Zhao
Organic chemistry frontiers an international journal of organic chemistry, ISSN 2052-4110, 01/2021, Volume 8, Issue 1, pp. 46 - 52
Stereoselectivity | Naphthalene | Phosphine | Lithium | Phosphorus | Cleavage | Crystallography | Phosphines
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104. Full Text Crystallographic, spectroscopic, thermal, optical investigations and density functional theory calculations for novel Co(II) and Mn(II) complexes
by Dege Necmi and Tamer Ömer and Yaman Mavişe and Başoğlu Adil and Avcı Davut and Atalay Yusuf
Applied physics. A, Materials science & processing, ISSN 0947-8396, 01/2021, Volume 127, Issue 2
Potential energy | Molecular structure | Dielectric properties | Energy distribution | Electron spin | Crystallography | Single crystals | Energy gap | Energy value | Electrical resistivity | Optical properties | Density functional theory | Thermal analysis | Electrons | Manganese
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105. Full Text Using a partial atomic model from medium‐resolution cryo‐EM to solve a large crystal structure
by Fàbrega-Ferrer, Montserrat and Cuervo, Ana and Fernández, Francisco J and Machón, Cristina and Pérez-Luque, Rosa and Pous, Joan and Vega, M. Cristina and Carrascosa, José L and Coll, Miquel
Acta crystallographica. Section D, Structural biology, ISSN 2059-7983, 01/2021, Volume 77, Issue 1, pp. 11 - 18
density modification | bacteriophage portal | molecular replacement | cryo‐EM | Molecular modelling | Oligomerization | Maps | Phages | Inspection | Homology | Workflow | Helices | Electron microscopy | Rotation | Crystallography | Crystal structure | Index Medicus
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106. Full Text Metal-dependent photochromic performance in two isostructural supramolecular chains (Electronic supplementary information (ESI) available: Additional property characterization, and selected bond lengths and angles. CCDC 2044482 and 2044483. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/D0DT03929B)
by Song-De Han and Ai-Ju Liu and Fei Xu and Zhen-Zhen Xue and Jie Pan and Guo-Ming Wang
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9226, 01/2021, Volume 50, Issue 2, pp. 546 - 552
Photosensitivity | Cadmium | Photochromism | Hydrogen bonds | Benzene | Donors (electronic) | Pi-electrons | Electron transfer | Chains | Ligands | Crystallography | Metal ions
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107. Full Text Effect of Scan Length on Densification and Crystallographic Texture Formation of Pure Chromium Fabricated by Laser Powder Bed Fusion
by Ozkan Gokcekaya and Takuya Ishimoto and Tsubasa Todo and Ryoya Suganuma and Ryo Fukushima and Takayuki Narushima and Takayoshi Nakano
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 9
Grain size | Grain boundaries | Particle size | Densification | Temperature gradients | Mechanical properties | Heat distribution | Ductile-brittle transition | Melting points | Crystallography | Density | Texture | Transformation temperature | Energy | Misalignment | Lasers | Chromium | Powder beds | Residual stress | Crack initiation | chromium | densification | laser powder bed fusion | texture | cracking
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108. Full Text Exploration of Bis(nickelation) of 1,1′-Bis(o-carborane)
by Dipendu Mandal and Georgina M. Rosair
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 16
Thallium | Solvents | Gasoline | Isomerization | Carborane | Nickel | Isomers | Crystallography | stereospecific | diastereoisomers | metalation | 1,1′-bis(o-carborane) | deboronation | bis(nickelation)
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109. Full Text Synthesis and characterization of N-heterocyclic carbene–M⋯OEt2 complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]+ species (Dedicated to Professor Jean-René Hamon on the occasion of his 65th birthday.) (Electronic supplementary information (ESI) available: Experimental and theoretical supplementary information. CCDC 2016681-2016687. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cp05222a)
by Alvaro Muñoz-Castro and Guocang Wang and Tharun Teja Ponduru and H V Rasika Dias
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2021, Volume 23, Issue 2, pp. 1577 - 1583
Gold | Silver | Synthesis | Copper | Coordination compounds | Carbenes | Crystallography | Adducts
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110. Full Text Water-vapochromic behavior of a mononuclear Pd(II) complex of piroxicam: A DFT and TD-DFT study
by Jouypazadeh, Hamidreza and Farrokhpour, Hossein and Karbasizadeh, Maedeh and Hadadzadeh, Hassan
Journal of molecular graphics & modelling, ISSN 1093-3263, 01/2021, Volume 102, pp. 107773 - 107773
Piroxicam | Vapochromic | Absorption spectrum | Pd(II) complex | TD-DFT | Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Biochemical Research Methods | Computer Science | Crystallography | Science & Technology | Mathematical & Computational Biology | Density functionals | Palladium | Analysis | Index Medicus
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111. Full Text Enhanced solubility, permeability, and tabletability of nicorandil by salt and cocrystal formation (Electronic supplementary information (ESI) available: The ORTEP diagram of binary adducts of NCR (Fig. S1), hydrogen bond parameters in NCR salts and a cocrystal (Table S1), NMR of the NCR-SA cocrystal, NCR-OA salts (Fig. S2), to determine ratio of NCR-SA, NCR-OA by PXRD (Fig. S3), thermal analysis by both DSC and TGA for NCR-OA and NCR-SA for chemical stability (Fig. S4). FT-IR spectra of NCR sal
by M K Chaitanya Mannava and Anilkumar Gunnam and Anurag Lodagekar and Nalini R Shastri and Ashwini K Nangia and K Anand Solomon
CrystEngComm, 01/2021, Volume 23, Issue 1, pp. 227 - 237
Infrared spectroscopy | Diffusion rate | Dicarboxylic acids | Homology | Crystallography | Hydrogen bonds | Spectrum analysis | Phase stability | Crystal structure | Adducts | Chloroform | Toluene | Crystallization | Solubility | Mechanical properties | Cocrystallization | Carboxylic acids | Angina pectoris | Physical properties | Dissolution | Single crystals | Acids | Oxalic acid | Fumaric acid | Succinic acid | Thermal analysis | NMR spectroscopy
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112. Full Text A new photo switchable azobenzene macrocycle without thermal relaxation at ambient temperature (Electronic supplementary information (ESI) available. CCDC 2021638 and 2021639. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0tc05211f)
by Nadi Eleya and Souvik Ghosh and Enno Lork and Anne Staubitz
Journal of materials chemistry. C, Materials for optical and electronic devices, ISSN 2050-7526, 01/2021, Volume 9, Issue 1, pp. 82 - 87
Ambient temperature | Data storage | Azo compounds | Light emitting diodes | Selectivity | High temperature | Isomers | Crystallography | Thermal relaxation
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113. Full Text Preparation of spiro[indole-3,5′-isoxazoles] via Grignard conjugate addition/spirocyclization sequence (Electronic supplementary information (ESI) available. CCDC 2024756. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ra10219a)
by Alexander V Aksenov and Dmitrii A Aksenov and Nicolai A Aksenov and Anton A Skomorokhov and Elena V Aleksandrova and Michael Rubin
RSC advances, 01/2021, Volume 11, Issue 3, pp. 1783 - 1793
Conjugates | Reagents | Indoles | Crystallography
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114. Full Text Sitagliptin: a potential drug for the treatment of COVID-19?
by Bardaweel, Sanaa K and Hajjo, Rima and Sabbah, Dima A
Acta pharmaceutica (Zagreb, Croatia), ISSN 1330-0075, 06/2021, Volume 71, Issue 2, pp. 175 - 184
COVID-19 | DPP4 | ACE2 | CXCL10 | SARS-CoV-2 | sitagliptin | drug repurposing | Drug repurposing | Sitagliptin | Life Sciences & Biomedicine | Pharmacology & Pharmacy | Science & Technology | Dipeptidyl Peptidase 4 - drug effects | Pandemics | Sitagliptin Phosphate - pharmacology | Cardiovascular Diseases - drug therapy | Coronavirus Infections - drug therapy | Dipeptidyl-Peptidase IV Inhibitors - therapeutic use | Humans | Pneumonia, Viral - drug therapy | Computational Biology | Crystallography, X-Ray | Data Mining | Diabetes Complications - drug therapy | Drug Repositioning | Gene Regulatory Networks | Dipeptidyl-Peptidase IV Inhibitors - pharmacology | Drug Delivery Systems | Cardiovascular Diseases - complications | Pneumonia, Viral - complications | Coronavirus Infections - complications | Sitagliptin Phosphate - therapeutic use | Molecular Structure | Peptidase | Pathogenesis | Medical treatment | Severe acute respiratory syndrome | Diabetes mellitus | Viral diseases | Functional analysis | Coronaviruses | Proteins | Severe acute respiratory syndrome coronavirus 2 | Peptidases | Disease transmission | Network analysis | Bioinformatics | Index Medicus
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115. Full Text A high-Tc organic-ionic phase transition crystal obtained from a trivalent cation (Electronic supplementary information (ESI) available: The experimental details and characterizations. CCDC 2043832 and 2043839. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01654c)
by Yu-Hua Liu and Jun-Chao Liu and Hang Peng and Xue-Qin Huang and Wei-Qiang Liao and Zhong-Xia Wang
CrystEngComm, 01/2021, Volume 23, Issue 2, pp. 264 - 267
Chlorides | Crystals | Cations | Phase transitions | Crystallography | Ionic crystals
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116. Full Text Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state (Electronic supplementary information (ESI) available: Synthetic and computational details. CCDC 2024596 and 2024597. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0sc04715e)
by Zhen Xu and Clàudia Climent and Christopher M Brown and Duane Hean and Christopher J Bardeen and David Casanova and Michael O Wolf
Chemical science (Cambridge), ISSN 2041-6520, 01/2021, Volume 12, Issue 1, pp. 188 - 195
Organic chemistry | Temperature dependence | Electron states | Carbazoles | Valence | Oxidation | Dimers | Phosphorescence | Sulfur | Crystallography | Room temperature | Organic compounds
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117. Full Text Non-Parametric Comparison of Crystallographic Orientation Distributions
by Helmut Schaeben
Materials science forum, ISSN 0255-5476, 01/2021, Volume 1016, p. 1258
Orientation | Crystallography
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118. Full Text Structure, substrate specificity, and catalytic mechanism of human D-2-HGDH and insights into pathogenicity of disease-associated mutations
by Yang, Jun and Zhu, Hanwen and Zhang, Tianlong and Ding, Jianping
Cell discovery, ISSN 2056-5968, 01/2021, Volume 7, Issue 1, pp. 3 - 3
Pathogenicity | 2-Hydroxyglutarate dehydrogenase | Lymphocytes B | Substrate specificity | Aciduria | Ketoglutaric acid | Oxidation | Lactic acid | Mutation | B-cell lymphoma
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119. Full Text Molecular Dynamics Investigation of Phenolic Oxidative Coupling Protein Hyp-1 Derived from Hypericum perforatum
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 43
Dynamic structural analysis | Proteins | Coupling (molecular) | Molecular conformation | Simulation | Protein folding | Pathogenesis | Polyethylene glycol | Molecular dynamics | Crystallography | Crystal structure | Structural models
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120. Full Text Effect of N-salicylidene hydrazide protonation on the solid state structural diversity of its Cu(ii), Ni(ii) and Zn(ii) complexes (Electronic supplementary information (ESI) available: CCDC 1858827–1858832. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01204a)
by Ana Belén Lago and Arantxa Pino-Cuevas and Rosa Carballo and Ezequiel M Vázquez-López
CrystEngComm, 01/2021, Volume 23, Issue 1, pp. 153 - 162
Single crystals | Solid state | Imines | Ligands | Protonation | Dimers | Nickel | Copper | Coordination compounds | Crystallography | Carbonic acid
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