Information card for entry 4116359

Structure parameters

• Formula: C46 H56 N2 O6
• Calculated formula: C46 H56 N2 O6
• SMILES: C1(CCCC(N1OC(=O)C(OOC(C(=O)ON1C(CCCC1(C)C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)(C)C
• Title of publication: Reactions of the "Stable" Nitroxyl Radical TEMPO with Ketenes: Formation of a Unique Peroxidic Source of Aminyl Radicals
• Authors of publication: Wen-wei Huang; Huda Henry-Riyad; Thomas T. Tidwell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 3939 - 3943
• a: 21.3252 ± 0.0012 Å
• b: 9.4245 ± 0.0003 Å
• c: 20.5573 ± 0.0012 Å
• α: 90°
• β: 99.542 ± 0.005°
• γ: 90°
• Cell volume: 4074.4 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No