Information card for entry 1560486

Structure parameters

• Formula: C26 H16 F4 N2 O2
• Calculated formula: C26 H16 F4 N2 O2
• SMILES: Fc1c(c2nc(oc2C)c2ccccc2)c(c(F)c(F)c1F)c1nc(oc1C)c1ccccc1
• Title of publication: Fast T-Type Photochromic Crystals of Diarylbenzene
• Authors of publication: Hamatani, Shota; Kitagawa, Daichi; Kobatake, Seiya
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• a: 23.488 ± 0.004 Å
• b: 13.488 ± 0.003 Å
• c: 6.8185 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No