Information card for entry 8107639

Structure parameters

• Common name: 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3- thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene
• Formula: C18 H12 F6 N2 O S
• Calculated formula: C18 H12 F6 N2 O S
• Title of publication: Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene, C18H12F6N2OS
• Authors of publication: Zheng, Chunhong; Fan, Congbin; Pu, Shouzhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2015
• Journal volume: 230
• Journal issue: 1
• Pages of publication: 19 - 20
• a: 16.435 ± 0.001 Å
• b: 12.9012 ± 0.0009 Å
• c: 8.6788 ± 0.0005 Å
• α: 90°
• β: 90.007 ± 0.004°
• γ: 90°
• Cell volume: 1840.2 ± 0.2 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1399
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No