Information card for entry 7242275

Structure parameters

• Common name: zhu06
• Chemical name: brkznbr2
• Formula: C30 H27 Br N4
• Calculated formula: C30 H27 Br N4
• SMILES: Brc1cc2c(cc1)n(CCCC)c1c2cc(cc1)C(=C(C#N)C#N)\C=C\c1ccc(cc1)N(C)C
• 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: 17.509 ± 0.009 Å
• b: 12.679 ± 0.007 Å
• c: 12.592 ± 0.007 Å
• α: 90°
• β: 105.956 ± 0.007°
• γ: 90°
• Cell volume: 2688 ± 3 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: 0.0933
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No