Information card for entry 4118385

Structure parameters

• Formula: C24 H34 N2 O4
• Calculated formula: C24 H34 N2 O4
• SMILES: O=C(OC)C1=C(N2[C@]34[C@](N=C([C@H]13)C(C)(C)C)(CCCC4)C=C2C(C)(C)C)C(=O)OC.O=C(OC)C1=C(N2[C@@]34[C@@](N=C([C@@H]13)C(C)(C)C)(CCCC4)C=C2C(C)(C)C)C(=O)OC
• Title of publication: 2,6-Diazasemibullvalenes: Synthesis, Structural Characterization, Reaction Chemistry, and Theoretical Analysis
• Authors of publication: Shaoguang Zhang; Junnian Wei; Ming Zhan; Qian Luo; Chao Wang; Wen-Xiong Zhang; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11964 - 11967
• a: 14.708 ± 0.003 Å
• b: 9.242 ± 0.0018 Å
• c: 17.761 ± 0.004 Å
• α: 90°
• β: 98.32 ± 0.03°
• γ: 90°
• Cell volume: 2388.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2812
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No