Information card for entry 1548377

Structure parameters

• Formula: C2 H8 N10 O4
• Calculated formula: C2 H8 N10 O4
• SMILES: [O-]n1nnnc1c1n([O-])nnn1.O[NH3+].O[NH3+]
• Title of publication: Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50.
• Authors of publication: Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Zhurova, Elizabeth A.; Pinkerton, A. Alan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 46
• Pages of publication: 8962 - 8972
• a: 5.4904 ± 0.0001 Å
• b: 11.4912 ± 0.0003 Å
• c: 6.4556 ± 0.0001 Å
• α: 90°
• β: 95.571 ± 0.002°
• γ: 90°
• Cell volume: 405.368 ± 0.014 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.007
• Residual factor for significantly intense reflections: 0.007
• Weighted residual factors for all reflections included in the refinement: 0.005
• RFsqd: 0.008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No