Information card for entry 7060994

Structure parameters

• Formula: C28 H22 F2 N2 S2
• Calculated formula: C28 H22 F2 N2 S2
• SMILES: Fc1cc(c2c(CC)sc(c3ccccc3)n2)c(cc1F)c1c(CC)sc(c2ccccc2)n1
• 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: 7.8394 ± 0.0001 Å
• b: 12.4027 ± 0.0005 Å
• c: 12.7386 ± 0.0006 Å
• α: 74.717 ± 0.004°
• β: 83.855 ± 0.002°
• γ: 89.388 ± 0.002°
• Cell volume: 1187.71 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No