Information card for entry 7242273

Structure parameters

• Chemical name: br-kz-br
• Formula: C28 H21 Br2 N3
• Calculated formula: C28 H21 Br2 N3
• SMILES: Brc1cc2c(cc1)n(CCCC)c1c2cc(cc1)C(=C(C#N)C#N)/C=C/c1ccc(Br)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: 8.0137 ± 0.0009 Å
• b: 11.6967 ± 0.0013 Å
• c: 13.9362 ± 0.0015 Å
• α: 72.124 ± 0.001°
• β: 81.673 ± 0.001°
• γ: 78.364 ± 0.001°
• Cell volume: 1212.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No