Information card for entry 7216869

Structure parameters

• Common name: [CH3(CH2)2(NH2)2][NO3]
• Formula: C4 H11 N3 O3
• Calculated formula: C4 H11 N3 O3
• SMILES: [NH2+]=C(N)CCC.N(=O)(=O)[O-]
• Title of publication: Conversion of alkanenitriles to amidines and carboxylic acids mediated by a cobalt(II)‒ketoxime system
• Authors of publication: Kopylovich, Maximilian N.; Kukushkin, Vadim Yu.; Guedes da Silva, M. Fátima C.; Haukka, Matti; Fraústo da Silva, João J. R.; Pombeiro, Armando J. L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1569
• a: 6.4444 ± 0.0004 Å
• b: 17.513 ± 0.0015 Å
• c: 6.8157 ± 0.0005 Å
• α: 90°
• β: 98.265 ± 0.005°
• γ: 90°
• Cell volume: 761.24 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No