Information card for entry 4003282

Structure parameters

• Chemical name: 1-(2-methyl-5-(4-(benzylcarbarylmethyl)phenyl)-3-thienyl)-2-(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene
• Formula: C36 H27 F6 N O2 S2
• Calculated formula: C36 H27 F6 N O2 S2
• SMILES: s1c(C)c(cc1c1ccccc1)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)c1ccc(cc1)COC(=O)NCc1ccccc1)C
• Title of publication: Photoinduced Rapid and Explosive Fragmentation of Diarylethene Crystals Having Urethane Bonding
• Authors of publication: Kitagawa, Daichi; Okuyama, Tomohiro; Tanaka, Rika; Kobatake, Seiya
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4889
• a: 32.197 ± 0.019 Å
• b: 9.269 ± 0.005 Å
• c: 10.859 ± 0.006 Å
• α: 90°
• β: 98.61 ± 0.05°
• γ: 90°
• Cell volume: 3204 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No