Information card for entry 4103214

Structure parameters

• Chemical name: 1,2-dimethyl-8,8,9,9,10,10-hexafluoro-4,14-di(1-naphthyl)-3,15-dithiatetracyclo-[10.3.0.0^2,6^.0^7,11^]pentadeca-4,6(7),11(12),13-tetraene
• Formula: C35 H22 F6 S2
• Calculated formula: C35 H22 F6 S2
• SMILES: [C@@]12(C(=C3C(C(C(C3=C3[C@]1(C)SC(=C3)c1cccc3ccccc13)(F)F)(F)F)(F)F)C=C(c1cccc3ccccc13)S2)C.[C@]12(C(=C3C(C(C(C3=C3[C@@]1(C)SC(=C3)c1cccc3ccccc13)(F)F)(F)F)(F)F)C=C(c1cccc3ccccc13)S2)C
• Title of publication: A Diarylethene Cocrystal that Converts Light into Mechanical Work
• Authors of publication: Masakazu Morimoto; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14172 - 14178
• a: 9.6333 ± 0.0015 Å
• b: 11.8268 ± 0.0018 Å
• c: 24.376 ± 0.004 Å
• α: 93.111 ± 0.002°
• β: 91.991 ± 0.002°
• γ: 90.387 ± 0.002°
• Cell volume: 2771.3 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No