Information card for entry 4125739

Structure parameters

• Formula: C57 H58 Cl2 N2 O6
• Calculated formula: C57 H58 Cl2 N2 O6
• Title of publication: Snapshotting the Excited-State Planarization of Chemically Locked N,N'-Disubstituted Dihydrodibenzo[a,c]phenazines.
• Authors of publication: Chen, Wei; Chen, Chi-Lin; Zhang, Zhiyun; Chen, Yi-An; Chao, Wei-Chih; Su, Jianhua; Tian, He; Chou, Pi-Tai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1636 - 1644
• a: 9.4122 ± 0.0003 Å
• b: 10.5185 ± 0.0003 Å
• c: 24.5962 ± 0.0007 Å
• α: 97.5528 ± 0.0009°
• β: 90.645 ± 0.001°
• γ: 102.097 ± 0.001°
• Cell volume: 2358.46 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No