Information card for entry 7108948

Structure parameters

• Formula: C28 H20 F6 S
• Calculated formula: C28 H20 F6 S
• SMILES: s1c2c(cc1c1ccccc1)c1C(F)(F)C(F)(F)C(F)(F)c1c(c2C(C)C)/C=C\c1ccccc1
• Title of publication: Thermal bleaching reactions of photochromic diarylethenes with thiophene-S,S-dioxide for a light-starting irreversible thermosensor
• Authors of publication: Hiroaki Shoji; Seiya Kobatake
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2362
• a: 6.72 ± 0.003 Å
• b: 21.116 ± 0.012 Å
• c: 16.274 ± 0.009 Å
• α: 90°
• β: 95.32 ± 0.04°
• γ: 90°
• Cell volume: 2299 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No