Information card for entry 7243555

Structure parameters

• Formula: C4 H10 N12 O5
• Calculated formula: C4 H10 N12 O5
• SMILES: O=N([O-])=Nc1n(nnn1)Cc1nc(on1)N=N([O-])=O.[NH4+].[NH4+]
• Title of publication: Strong intermolecular interaction induced methylene-bridged asymmetric heterocyclic explosives
• Authors of publication: Wang, Yu; Ye, Jin; Yang, Na; Ma, Haixia; Zhang, Yazhou; Guo, Zhaoqi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 43
• Pages of publication: 7635 - 7642
• a: 12.6801 ± 0.0005 Å
• b: 8.2805 ± 0.0003 Å
• c: 11.665 ± 0.0005 Å
• α: 90°
• β: 97.819 ± 0.002°
• γ: 90°
• Cell volume: 1213.41 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0705
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No