Information card for entry 1568499

Structure parameters

• Formula: C33 H33 N3 O
• Calculated formula: C33 H33 N3 O
• Title of publication: Asymmetric and zwitterionic Blatter diradicals.
• Authors of publication: Miao, Fang; Ji, Yu; Han, Bo; Quintero, Sergio Moles; Chen, Hanjiao; Xue, Guodong; Cai, Lulu; Casado, Juan; Zheng, Yonghao
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2698 - 2705
• a: 15.527 ± 0.003 Å
• b: 10.1852 ± 0.0018 Å
• c: 18.02 ± 0.003 Å
• α: 90°
• β: 108.352 ± 0.007°
• γ: 90°
• Cell volume: 2704.8 ± 0.8 ų
• Cell temperature: 184 ± 2 K
• Ambient diffraction temperature: 184 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No