Information card for entry 8107254

Structure parameters

• Formula: C5 H5 N9 O6
• Calculated formula: C5 H5 N9 O6
• Title of publication: The crystal structure of 3-amino-1,2,4-triazolium 2,4,5-trinitroimidazolate, C5H5O6N9
• Authors of publication: Huipeng, Zhao; Pengbao, Lian; Yumin, Yan; Lizhen, Chen; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 927 - 928
• a: 5.6068 ± 0.0002 Å
• b: 10.0191 ± 0.0004 Å
• c: 18.3799 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032.49 ± 0.07 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No