Information card for entry 1516486

Structure parameters

• Common name: co-crystal 1a/2a
• Formula: C56 H30 F22 S4
• Calculated formula: C56 H30 F22 S4
• SMILES: Cc1sc(cc1C1=C(c2cc(sc2C)c2c(F)c(F)c(c(c2F)F)F)C(C(C1(F)F)(F)F)(F)F)c1c(F)c(F)c(c(c1F)F)F.CCc1sc(cc1C1=C(c2cc(sc2CC)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1
• Title of publication: Photochromism of diarylethenes in nanolayers of a single crystal
• Authors of publication: Morimoto, Masakazu; Kobatake, Seiya; Irie, Masahiro
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2003
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1088 - 1094
• a: 12.139 ± 0.003 Å
• b: 13.875 ± 0.003 Å
• c: 15.819 ± 0.004 Å
• α: 77.15 ± 0.004°
• β: 83.416 ± 0.004°
• γ: 75.489 ± 0.004°
• Cell volume: 2509.9 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No