Information card for entry 8105682

Structure parameters

• Chemical name: 3-amino-(2,4-dioxopent-3-yl)-4,5-dihydro-1,2,4-triazinium nitrate
• Formula: C8 H13 N5 O5
• Calculated formula: C8 H13 N5 O5
• SMILES: N1N=CC([NH+]=C1N)C(C(=O)C)C(=O)C.N(=O)(=O)[O-]
• Title of publication: The crystal structure of 3-amino-(2,4-dioxopent-3-yl)-4,5-dihydro-1,2,4-triazinium nitrate, C8H13N5O5
• Authors of publication: Kloda, Matouš; Matulková, Irena; Císařová, Ivana; Němec, Ivan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 461 - 463
• a: 9.1462 ± 0.0004 Å
• b: 9.9732 ± 0.0005 Å
• c: 13.5252 ± 0.0006 Å
• α: 90.098 ± 0.002°
• β: 91.031 ± 0.002°
• γ: 109.874 ± 0.002°
• Cell volume: 1160.02 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1015
• 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