Information card for entry 1552785

Structure parameters

• Chemical name: bis-ammonium 2,2'-dinitramino-5,5'-bis(1-oxa-3,4-diazolate) dihydrate
• Formula: C4 H12 N10 O8
• Calculated formula: C4 H12 N10 O8
• SMILES: [NH4+].o1c(c2nnc([N-]N(=O)=O)o2)nnc1[N-]N(=O)=O.O.[NH4+].O
• Title of publication: QTAIM Assessment of the Intra- and Intermolecular Bonding in a Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K.
• Authors of publication: Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Hermann, Tobias S.; Pinkerton, A. Alan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 50
• Pages of publication: 9676 - 9687
• a: 6.7338 ± 0.0001 Å
• b: 6.9787 ± 0.0002 Å
• c: 13.2786 ± 0.0002 Å
• α: 90°
• β: 94.6091 ± 0.0013°
• γ: 90°
• Cell volume: 621.99 ± 0.02 ų
• Cell temperature: 20 ± 0.1 K
• Ambient diffraction temperature: 20 ± 0.1 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: 0.0094
• Residual factor for significantly intense reflections: 0.0094
• Weighted residual factors for all reflections included in the refinement: 0.0067
• RFsqd: 0.0109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No