Information card for entry 7248293

Structure parameters

• Chemical name: 1,2,4,5-Tetracyanobenzene-2-Bromocarbazole
• Formula: C22 H10 Br N5
• Calculated formula: C22 H10 Br N5
• SMILES: Brc1cc2[nH]c3c(c2cc1)cccc3.N#Cc1c(cc(c(c1)C#N)C#N)C#N
• Title of publication: Synthesis and photophysical properties of charge transfer cocrystals based on TCNB and fluorene and its derivatives
• Authors of publication: Yao, Wenxiu; Wu, Pengfei; Xie, Yidan; Shen, Xinyu; Xia, Shuwei; Yu, Liangmin
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 2155 - 2165
• a: 8.0699 ± 0.0019 Å
• b: 9.282 ± 0.002 Å
• c: 12.323 ± 0.003 Å
• α: 79.161 ± 0.008°
• β: 78.504 ± 0.009°
• γ: 84.709 ± 0.008°
• Cell volume: 887 ± 0.4 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0634
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No