Information card for entry 4512858

Structure parameters

• Chemical name: 1,2-bis(2-methyl-5-(4-hexyloxyphenyl)-3-thienyl)perfluorocyclopentene (beta-form)
• Formula: C39 H42 F6 O2 S2
• Calculated formula: C39 H42 F6 O2 S2
• Title of publication: Polymorphic Crystallization and Thermodynamic Phase Transition between the Polymorphs of a Photochromic Diarylethene
• Authors of publication: Iwaihara, Chika; Kitagawa, Daichi; Kobatake, Seiya
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 2017
• a: 35.72 ± 0.02 Å
• b: 9.681 ± 0.007 Å
• c: 10.77 ± 0.007 Å
• α: 90°
• β: 94.95 ± 0.05°
• γ: 90°
• Cell volume: 3710 ± 4 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No