Information card for entry 7114408

Structure parameters

• Chemical name: 1,2-bis(2,4-dimethyl-5-methoxyphenyl-3-thienyl)perfluorocyclopentene
• Formula: C31 H26 F6 O2 S2
• Calculated formula: C31 H26 F6 O2 S2
• Title of publication: Single-crystalline photochromism of diarylethenes: reactivity???structure relationshipElectronic supplementary information (ESI) available: X-ray crystallographic data for 2a, 3a and 4a. See http://www.rsc.org/suppdata/cc/b2/b208419h/
• Authors of publication: Kobatake, Seiya; Uchida, Kingo; Tsuchida, Eriko; Irie, Masahiro
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2804
• a: 12.564 ± 0.003 Å
• b: 9.771 ± 0.002 Å
• c: 23.797 ± 0.005 Å
• α: 90°
• β: 96.368 ± 0.004°
• γ: 90°
• Cell volume: 2903.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No