Information card for entry 4117385

Structure parameters

• Formula: C9 H14 N4 O5
• Calculated formula: C9 H14 N4 O5
• SMILES: CO/N=C(C)/C1(C(=O)N(C(=O)N(C1=O)C)C)NO
• Title of publication: Development of N-Substituted Hydroxylamines as Efficient Nitroxyl (HNO) Donors
• Authors of publication: Daryl A. Guthrie; Nam Y. Kim; Maxime A. Siegler; Cathy D. Moore; John P. Toscano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1962 - 1965
• a: 7.7437 ± 0.0003 Å
• b: 10.5514 ± 0.0004 Å
• c: 15.0891 ± 0.0006 Å
• α: 107.325 ± 0.003°
• β: 97.908 ± 0.003°
• γ: 90.257 ± 0.003°
• Cell volume: 1164.41 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0895
• 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