Information card for entry 4117386

Structure parameters

• Formula: C13 H16 N4 O3
• Calculated formula: C13 H16 N4 O3
• SMILES: CO/N=C(\C)C1(C(=O)N(c2ccccc2)N=C1C)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: 5.8807 ± 0.0002 Å
• b: 26.272 ± 0.0008 Å
• c: 9.134 ± 0.0003 Å
• α: 90°
• β: 101.419 ± 0.004°
• γ: 90°
• Cell volume: 1383.25 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No