Information card for entry 7128801

Structure parameters

• Formula: C61 H51 Cl2 N
• Calculated formula: C61 H51 Cl2 N
• SMILES: c12c(cc(cc1c1cc(cc(c1[nH]2)c1c2ccccc2c(c2ccccc12)c1ccccc1)C(C)(C)C)C(C)(C)C)c1c2ccccc2c(c2ccccc12)c1ccccc1.C(Cl)Cl
• Title of publication: A stable tetrazagallole and its radical anion dimer.
• Authors of publication: Yu, Qian; Zhang, Li; He, Yuhao; Pan, Jinjing; Li, Hao; Bian, Guo-Qing; Chen, Xiaodan; Tan, Gengwen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9268 - 9271
• a: 9.1578 ± 0.0009 Å
• b: 21.5786 ± 0.0017 Å
• c: 13.1159 ± 0.0012 Å
• α: 90°
• β: 91.515 ± 0.003°
• γ: 90°
• Cell volume: 2591 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No