Information card for entry 8101770

Structure parameters

• Chemical name: piperidinium 5-cyano-6-(3-chlorophenyl)-4-oxo-2-thiopyrimidinate
• Formula: C16 H17 Cl N4 O S
• Calculated formula: C16 H17 Cl N4 O S
• SMILES: S=c1nc(c(c([O-])[nH]1)C#N)c1cccc(Cl)c1.[NH2+]1CCCCC1
• Title of publication: Crystal structure of piperidinium 5-cyano-6-(3-chlorophenyl)-4-oxo- 2-thiopyrimidinate, (C~5~H~12~N)[C~11~H~5~ClN~3~OS]
• Authors of publication: Balalaie, S.; Bararjanian, M.; Rominger, F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 269 - 270
• a: 7.4861 ± 0.0002 Å
• b: 9.8257 ± 0.0003 Å
• c: 11.6947 ± 0.0002 Å
• α: 100.175 ± 0.001°
• β: 90.199 ± 0.001°
• γ: 101.054 ± 0.001°
• Cell volume: 830.36 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No