Information card for entry 1515915

Structure parameters

• Common name: 7,7,8,8,9,9-Hexafluoro-3a,3b-diethyl-2,5-diphenyl-3b,7,8,9- tetrahydro-3aH-3,4-dithia-1,6-diaza-triindene
• Chemical name: 7,7,8,8,9,9-Hexafluoro-3a,3b-diethyl-2,5-diphenyl-3b,7,8,9- tetrahydro-3aH-3,4-dithia-1,6-diaza-triindene
• Formula: C27 H20 F6 N2 S2
• Calculated formula: C27 H20 F6 N2 S2
• SMILES: CC[C@@]12SC(=NC1=C1C(=C3[C@@]2(CC)SC(=N3)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1.CC[C@]12SC(=NC1=C1C(=C3[C@]2(CC)SC(=N3)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1
• Title of publication: Photoinduced shape changes of diarylethene single crystals: correlation between shape changes and molecular packing.
• Authors of publication: Kuroki, Lumi; Takami, Shizuka; Yoza, Kenji; Morimoto, Masakazu; Irie, Masahiro
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2010
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 221 - 225
• a: 9.5508 ± 0.0008 Å
• b: 19.4249 ± 0.0015 Å
• c: 13.5268 ± 0.0011 Å
• α: 90°
• β: 95.743 ± 0.001°
• γ: 90°
• Cell volume: 2496.9 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No