Information card for entry 4113021

Structure parameters

• Formula: C7 H15 N3 O2
• Calculated formula: C7 H15 N3 O2
• SMILES: N(=N(NC1CCCCC1)=O)OC
• Title of publication: Chemistry of the Diazeniumdiolates. O- versus N-Alkylation of the RNH[N(O)NO]- Ion
• Authors of publication: Joseph E. Saavedra; D. Scott Bohle; Kamilah N. Smith; Clifford George; Jeffrey R. Deschamps; Damon Parrish; Joseph Ivanic; Yan-Ni Wang; Michael L. Citro; Larry K. Keefer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12880 - 12887
• a: 16.517 ± 0.005 Å
• b: 6.0509 ± 0.0016 Å
• c: 9.311 ± 0.003 Å
• α: 90°
• β: 94.738 ± 0.005°
• γ: 90°
• Cell volume: 927.4 ± 0.5 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 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: 0.0858
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No