Information card for entry 4116535

Structure parameters

• Common name: 1,2-bis(2-methyl-6-nitro-1-benzothiophen-3-yl)perfluorocyclopentene (2a-b)
• Chemical name: 3-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitrobenzo[b]thiophen-3- yl)cyclopent-1-enyl)-2-methyl-6-nitrobenzo[b]thiophene
• Formula: C26 H18 F6 N2 O5 S2
• Calculated formula: C26 H18 F6 N2 O5 S2
• SMILES: s1c(c(c2c1cc(cc2)N(=O)=O)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc2c1ccc(c2)N(=O)=O)C)C.O=C(C)C
• Title of publication: Photochromism of 1,2-Bis(2-methyl-6-nitro-1-benzothiophen-3-yl)perfluorocyclopentene in a Single-Crystalline Phase: Dichroism of the Closed-Ring Form Isomer
• Authors of publication: Seiya Kobatake; Motoki Yamada; Taro Yamada; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8450 - 8456
• a: 11.3537 ± 0.0014 Å
• b: 15.0288 ± 0.0018 Å
• c: 15.6424 ± 0.0018 Å
• α: 90°
• β: 104.358 ± 0.002°
• γ: 90°
• Cell volume: 2585.7 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No