Information card for entry 7128803

Structure parameters

• Formula: C68 H64 K N O2
• Calculated formula: C68 H64 K N O2
• SMILES: [K](n1c2c(cc(cc2c2cc(cc(c12)c1c2c(c(c3ccccc13)c1ccccc1)cccc2)C(C)(C)C)C(C)(C)C)c1c2c(c(c3c1cccc3)c1ccccc1)cccc2)([O]1CCCC1)[O]1CCCC1
• 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: 14.3228 ± 0.0012 Å
• b: 14.5543 ± 0.0011 Å
• c: 14.879 ± 0.0011 Å
• α: 66.692 ± 0.002°
• β: 66.937 ± 0.002°
• γ: 74.731 ± 0.002°
• Cell volume: 2599.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1329
• 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