Information card for entry 7134693

Structure parameters

• Formula: C44 H54 F2 N2 S2
• Calculated formula: C44 H54 F2 N2 S2
• Title of publication: Twisting of aryl groups affects thermal back reactivity of diarylbenzene photoswitches.
• Authors of publication: Fukata, Oka; Kitagawa, Daichi; Mutoh, Katsuya; Kobatake, Seiya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 59
• Pages of publication: 11057 - 11060
• a: 11.6733 ± 0.0003 Å
• b: 13.4099 ± 0.0003 Å
• c: 13.521 ± 0.0003 Å
• α: 76.6459 ± 0.0018°
• β: 74.539 ± 0.0019°
• γ: 85.3589 ± 0.0019°
• Cell volume: 1984.37 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.035
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No