Information card for entry 7215699

Structure parameters

• Formula: C6 H12 N10 O3
• Calculated formula: C6 H12 N10 O3
• SMILES: n1(nnnc1)CC(=O)[O-].n1c(nc([nH+]c1N)N)N.O
• Title of publication: Intermolecular interaction influenced energy and sensitivity of highly energetic salts: structure and physicochemical properties
• Authors of publication: Su, Zhiyong; Liu, Xiangyu; Yang, Qi; Zhang, Sheng; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4245
• a: 5.1633 ± 0.0011 Å
• b: 9.5569 ± 0.0019 Å
• c: 12.229 ± 0.003 Å
• α: 87.326 ± 0.003°
• β: 83.816 ± 0.003°
• γ: 76.459 ± 0.003°
• Cell volume: 583.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No