Information card for entry 7242276

Structure parameters

• Formula: C30 H26 Br2 N4
• Calculated formula: C30 H26 Br2 N4
• SMILES: Brc1cc2c3cc(C(=C(C#N)C#N)/C=C/c4ccc(cc4)N(C)C)ccc3n(c2cc1)CCCCBr
• 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: 17.292 ± 0.004 Å
• b: 13.172 ± 0.003 Å
• c: 12.572 ± 0.003 Å
• α: 90°
• β: 106.655 ± 0.002°
• γ: 90°
• Cell volume: 2743.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No