Information card for entry 7242274

Structure parameters

• Formula: C28 H20 Br3 N3
• Calculated formula: C28 H20 Br3 N3
• SMILES: Brc1ccc(/C=C/C(=C(C#N)C#N)c2ccc3n(c4c(c3c2)cc(Br)cc4)CCCCBr)cc1
• 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: 7.3087 ± 0.0004 Å
• b: 11.598 ± 0.0007 Å
• c: 14.7149 ± 0.0008 Å
• α: 98.253 ± 0.005°
• β: 93.797 ± 0.005°
• γ: 100.037 ± 0.005°
• Cell volume: 1210.18 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No