Information card for entry 4121881

Structure parameters

• Formula: C5 H8 N O2.5
• Calculated formula: C5 H8 N O2.5
• SMILES: C1C(=O)/C(=N/O)CC1.O
• Title of publication: Metal Nitrite: A Powerful Oxidizing Reagent
• Authors of publication: Baidya, Mahiuddin; Yamamoto, Hisashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 35
• Pages of publication: 13880 - 13882
• a: 8.588 ± 0.002 Å
• b: 10.497 ± 0.003 Å
• c: 13.784 ± 0.003 Å
• α: 90°
• β: 112.505 ± 0.011°
• γ: 90°
• Cell volume: 1148 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4106737
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No