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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 03/2016, Volume 157, pp. 192 - 196
The subject of the study is the structure and conformation of 1″,4″-Dispiro-cyclohexane-6,6′-bis(benzothiazoline), a dispiro compound that has a cyclohexyl... 
1″,4″-Dispirocyclohexane-6,6′-bis(benzothiazoline) | IR | Raman | XRD | DFT calculations | 1 '',4 ''-Dispirocyclohexane-6,6 '-bis(benzothiazoline) | GRAPH-SET ANALYSIS | DNA-BASE MISPAIR | PATTERNS | ANTIMALARIAL | SWITCHES | SPECTROSCOPY | CRYSTALS | SPIRO | MODULATION | Sulfur compounds | Raman spectroscopy | Nitrogen | Fatty acids | Analysis | Cyclohexane
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 04/2007, Volume 7, Issue 4, pp. 755 - 769
Graphical tools based on Hirshfeld surfaces and two-dimensional (2D) fingerprint plots are shown to be valuable for visualizing and analyzing intermolecular... 
P-DICHLOROBENZENE | HIGH-PRESSURE | GRAPH-SET ANALYSIS | PHASE-TRANSITIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | NEUTRON-DIFFRACTION | X-RAY-DIFFRACTION | CRYSTALLOGRAPHY | CHEMISTRY, MULTIDISCIPLINARY | AROMATIC-HYDROCARBONS | HYDROGEN-BOND PATTERNS | NUMERICAL-INTEGRATION | INTERMOLECULAR INTERACTIONS
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 02/2014, Volume 20, Issue 9, pp. 2478 - 2487
Supramolecular hidden chirality of hydrogen‐bonded (HB) networks of primary ammonium carboxylates was exposed by advanced graph set analysis from a symmetric... 
graph set | X‐ray diffraction | chirality | hydrogen bonds | supramolecular chemistry | X-ray diffraction | Hydrogen | Hydrogen bonding | Analysis | Handedness | Networks | Symbols | Chirality | Graphs | Silicon | Two dimensional | Symmetry
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2019, Volume 1180, pp. 532 - 541
The selenic hydrogen bonded salt Bis(5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) selenate dihydrate (BACTSe) has been synthesized and characterized by XRD, FT-IR... 
ab initio HF | FT-IR/FT-Raman spectroscopy | Single crystal XRD | 1,2,4-triazole | Hydrogen bond | GRAPH-SET ANALYSIS | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | COMPLEXES | CHEMISTRY, PHYSICAL | DFT CALCULATIONS | TRANSITION | CHEMISTRY | DENSITY-FUNCTIONAL THEORY | MONOHYDRATE | ELECTRONIC-STRUCTURE
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 08/2013, Volume 13, Issue 8, pp. 3705 - 3715
Following our previous report of five anhydrous lithium tartrates 1–5 (tart = C4H4O6 2–), we have synthesized and solved the single crystal structures of four... 
GRAPH-SET ANALYSIS | HYDROGEN-BOND | MATERIALS SCIENCE, MULTIDISCIPLINARY | ULTRASOFT PSEUDOPOTENTIALS | METAL-ORGANIC FRAMEWORK | CRYSTAL-STRUCTURES | TOTAL-ENERGY CALCULATIONS | CRYSTALLOGRAPHY | IONIC-CONDUCTIVITY | CHEMISTRY, MULTIDISCIPLINARY | INITIO MOLECULAR-DYNAMICS | PROTON CONDUCTION | COORDINATION POLYMERS
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 07/2018, Volume 263, pp. 1 - 10
From the system metal-cyclam-condensed phosphate is isolated the first complex of {(H3O+)2[Cu(II)(μ-P4O12)(cyclam)]}n(1). This complex was characterized by... 
Antioxidant activities | Optical properties | Cyclotetraphosphate | Cyclam | 1D-polymeric complex | TETRAMETAPHOSPHATE | GRAPH-SET ANALYSIS | BEHAVIOR | CHEMISTRY, PHYSICAL | PATTERNS | HYDROGEN-BONDS | CHEMISTRY, INORGANIC & NUCLEAR | CHEMISTRY | METAL-COMPLEXES | ELECTRONIC-STRUCTURE | ANODIC-OXIDATION
Journal Article
Crystals, ISSN 2073-4352, 05/2016, Volume 6, Issue 5, p. 59
The determination of crystal structures provides important information on the geometry of species constituting crystals and on the symmetry relations between... 
Quantum chemical calculations | Noncovalent interactions | Crystal structure | Hydrogen bond | GRAPH-SET ANALYSIS | MATERIALS SCIENCE, MULTIDISCIPLINARY | crystal structure | quantum chemical calculations | PATTERNS | CRYSTALLOGRAPHY | noncovalent interactions | hydrogen bond
Journal Article
CrystEngComm, ISSN 1466-8033, 07/2015, Volume 17, Issue 33, pp. 6346 - 6354
Phase transformations in solid coordination frameworks (SCFs) are of interest for several applications, and this work reports a crystal-to-crystal... 
POLYMERS | METAL-ORGANIC FRAMEWORKS | LIGANDS | GRAPH-SET ANALYSIS | METHANE STORAGE | TOPOLOGICAL ANALYSIS | CHEMISTRY | CRYSTAL-STRUCTURES | CRYSTALLOGRAPHY | SOLID-STATE TRANSFORMATION | MAGNETIC-PROPERTIES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Crystallography, ISSN 1074-1542, 3/2010, Volume 40, Issue 3, pp. 201 - 206
The crystal structure of the title compound, C4H6N2, has been determined using X-ray diffraction at 100 K. The crystal of 2-methylimidazole is in orthorhombic... 
Chemistry | Physical Chemistry | 2-Methylimidazole | Organometallic Chemistry | FT-IR | Inorganic Chemistry | Crystallography | Hydrogen bonding | Crystal structure | IR-SPECTRA | GRAPH-SET ANALYSIS | HYDROGEN-BOND | NEUTRON-DIFFRACTION | PATTERNS | CRYSTALLOGRAPHY | MODEL | SPECTROSCOPY | H-BONDS | IMIDAZOLE | DERIVATIVES | Structure | Bonds | Analysis | Crystals
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 01/2019, Volume 207, pp. 313 - 320
A phase transition in new compound 2-nitroanilinium nitrate, (H2NA)NO3, was found. A symmetry lowering from orthorhombic, Pmn21, to monoclinic one, P21, at... 
Second harmonic generation | Elementary graph-set descriptor | 2-Nitroaniline | Crystal structure | Phase transition | Vibrational spectroscopy | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | NEUTRON-DIFFRACTION | NITRO-GROUP | META-NITROANILINE | SPECTROSCOPY | 4-NITROANILINE | X-RAY | BROMIDE | PI-HOLE INTERACTIONS | ELECTRON-DENSITY | Structure | Hydrogen | Hydrogen bonding | Analysis | Crystals
Journal Article
Journal of the Chinese Chemical Society, ISSN 0009-4536, 05/2017, Volume 64, Issue 5, pp. 531 - 538
The solid‐state properties of 2‐[(2,6‐dichlorophenyl)amino]‐benzaldehyde (DCABA) were investigated. Unlike its precursor diclofenac acid, for which three... 
Conformational search | Spectroscopy | Hirshfeld surface analysis | 2‐[(2,6‐Dichlorophenyl)amino]‐benzaldehyde | Crystal structure | 2-[(2,6-Dichlorophenyl)amino]-benzaldehyde | GRAPH-SET ANALYSIS | HYDROGEN-BOND PATTERNS | DICLOFENAC | CHEMISTRY, MULTIDISCIPLINARY | WATER | Aldehydes | Structure | Spectrum analysis | Analysis | Crystals
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 11/2014, Volume 1076, pp. 126 - 135
Journal Article
Journal of Pharmaceutical Sciences, ISSN 0022-3549, 03/2017, Volume 106, Issue 3, pp. 826 - 834
Journal Article
CrystEngComm, ISSN 1466-8033, 2016, Volume 18, Issue 11, pp. 2005 - 2013
33 crystal structures (11 unsolvated and 22 solvates) of a series of seven oligoamide foldamers were analysed. The crystal structures revealed that despite the... 
PEPTIDES | GRAPH-SET ANALYSIS | IMINES | DOUBLE HELICES | CRYSTALS | PATTERNS | CRYSTALLOGRAPHY | CHEMISTRY, MULTIDISCIPLINARY | OLIGOMERS | FAMILY
Journal Article
CrystEngComm, 03/2016, Volume 18, Issue 11, pp. 2005 - 2013
33 crystal structures (11 unsolvated and 22 solvates) of a series of seven oligoamide foldamers were analysed. The crystal structures revealed that despite the... 
Solvents | Forming | Hydrogen bonding | Folding | Crystals | Crystal structure
Journal Article