Information card for entry 7112052

Structure parameters

• Formula: C27 H20 N2 O
• Calculated formula: C27 H20 N2 O
• SMILES: o1c2ccccc2nc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: A triphenylamine-based benzoxazole derivative as a high-contrast piezofluorochromic material induced by protonation
• Authors of publication: Pengchong Xue; Peng Chen; Junhui Jia; Qiuxia Xu; Jiabao Sun; Boqi Yao; Zhenqi Zhang; Ran Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2569
• a: 8.1562 ± 0.0016 Å
• b: 14.302 ± 0.003 Å
• c: 16.983 ± 0.003 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 1965.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No