Information card for entry 4002859

Structure parameters

• Chemical name: 1,2-Bis(2-methyl-5-(4-octyloxyphenyl)-3-thienyl)perfluorocyclopentene
• Formula: C43 H50 F6 O2 S2
• Calculated formula: C43 H50 F6 O2 S2
• SMILES: s1c(C)c(cc1c1ccc(OCCCCCCCC)cc1)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)c1ccc(OCCCCCCCC)cc1)C
• Title of publication: Mechanical Behavior of Molecular Crystals Induced by Combination of Photochromic Reaction and Reversible Single-Crystal-to-Single-Crystal Phase Transition
• Authors of publication: Kitagawa, Daichi; Kawasaki, Kaito; Tanaka, Rika; Kobatake, Seiya
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 7524
• a: 6.389 ± 0.005 Å
• b: 17.125 ± 0.016 Å
• c: 20.105 ± 0.018 Å
• α: 108.813 ± 0.004°
• β: 90.502 ± 0.014°
• γ: 102.091 ± 0.012°
• Cell volume: 2029 ± 3 ų
• Cell temperature: 313.15 K
• Ambient diffraction temperature: 313 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No