Information card for entry 7242277

Structure parameters

• Common name: kzben
• Chemical name: kzben
• Formula: C28 H23 N3
• Calculated formula: C28 H23 N3
• SMILES: c12c(cccc1)n(CCCC)c1c2cc(cc1)C(=C(C#N)C#N)/C=C/c1ccccc1
• Title of publication: Molecular engineering of carbazole‒acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism
• Authors of publication: Chen, Pengfei; Yin, Yuanye; Ni, Yingyong; Zhu, Huichao; Huang, Jianyan; Yang, Jiaxiang; Yang, Jianjun; Kong, Lin
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 11
• Pages of publication: 2289 - 2296
• a: 14.9068 ± 0.0015 Å
• b: 13.0177 ± 0.0013 Å
• c: 12.5244 ± 0.0013 Å
• α: 90°
• β: 108.611 ± 0.001°
• γ: 90°
• Cell volume: 2303.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No