Information card for entry 1570241

Structure parameters

• Formula: C32 H28 O4
• Calculated formula: C32 H28 O4
• Title of publication: Photoswitchable and long-lived seven-membered cyclic singlet diradicals for the bioorthogonal photoclick reaction.
• Authors of publication: Hu, Fuqiang; Zhang, Cefei; Liu, Zhihao; Xie, Xinyu; Zhao, Xiaohu; Luo, Yanju; Fu, Jielin; Li, Baolin; Hu, Changwei; Su, Zhishan; Yu, Zhipeng
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 13254 - 13264
• a: 9.1808 ± 0.0005 Å
• b: 10.1345 ± 0.0005 Å
• c: 13.7708 ± 0.0007 Å
• α: 80.343 ± 0.001°
• β: 75.323 ± 0.001°
• γ: 71.008 ± 0.001°
• Cell volume: 1166.89 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No