Information card for entry 7126352

Structure parameters

• Formula: C48 H65 N O2
• Calculated formula: C48 H64.609 N O2
• Title of publication: Understanding the nature of quinoidal and zwitterionic states in carbazole-based diradicals.
• Authors of publication: Xue, Guodong; Hu, Xiaoguang; Chen, Hanjiao; Ge, Lingbing; Wang, Wenxiang; Xiong, Jingyuan; Miao, Fang; Zheng, Yonghao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 38
• Pages of publication: 5143 - 5146
• a: 12.1364 ± 0.0003 Å
• b: 17.5731 ± 0.0004 Å
• c: 22.0778 ± 0.0004 Å
• α: 90°
• β: 92.7639 ± 0.0017°
• γ: 90°
• Cell volume: 4703.15 ± 0.18 ų
• Cell temperature: 293.32 ± 0.18 K
• Ambient diffraction temperature: 293.32 ± 0.18 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No