Information card for entry 7060995

Structure parameters

• Formula: C30 H26 F2 N2 S2
• Calculated formula: C30 H26 F2 N2 S2
• SMILES: Fc1cc(c2c(sc(c3ccccc3)n2)C(C)C)c(cc1F)c1c(sc(c2ccccc2)n1)C(C)C
• Title of publication: Rational design of photochromic diarylbenzene with both high photoreactivity and fast thermal back reactivity
• Authors of publication: Maegawa, Rikuto; Kitagawa, Daichi; Hamatani, Shota; Kobatake, Seiya
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 18969 - 18975
• a: 9.0824 ± 0.0005 Å
• b: 19.6538 ± 0.0009 Å
• c: 15.242 ± 0.0008 Å
• α: 90°
• β: 99.908 ± 0.002°
• γ: 90°
• Cell volume: 2680.2 ± 0.2 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0562
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No