Information card for entry 4116537

Structure parameters

• Common name: (2b)
• Chemical name: 3,3,4,4,5,5-hexafluoro-15,16-dimethyl-11,20-dinitro-14,17-dithiahexacyclo[14.7.0.0^2,6^.0^7,15^.0^8,13^.0^18,23^]tricosa-1(2),6(7),8(9),10,12,18(19),20,22-octaene
• Formula: C23 H12 F6 N2 O4 S2
• Calculated formula: C23 H12 F6 N2 O4 S2
• SMILES: S1[C@@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@]2(Sc2c3ccc(c2)N(=O)=O)C)c2c1cc(cc2)N(=O)=O)C.S1[C@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@@]2(Sc2c3ccc(c2)N(=O)=O)C)c2c1cc(cc2)N(=O)=O)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: 11.597 ± 0.0009 Å
• b: 13.085 ± 0.0011 Å
• c: 14.2697 ± 0.0011 Å
• α: 83.585 ± 0.001°
• β: 80.643 ± 0.001°
• γ: 87.451 ± 0.001°
• Cell volume: 2122.4 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No