Information card for entry 8105182

Structure parameters

• Formula: C5 H6 Br N5 O4
• Calculated formula: C5 H6 Br N5 O4
• SMILES: BrCCn1c(c(c(N(=O)=O)n1)N)N(=O)=O
• Title of publication: The crystal structure of 1-(2-bromoethane)-4-amine-3,5-dinitropyrazole, C5H6Br1N5O4
• Authors of publication: Jiaxiang, Zhao; Pengbao, Lian; Jun, Chen; Chong, Li; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 215 - 216
• a: 11.437 ± 0.0004 Å
• b: 6.9921 ± 0.0002 Å
• c: 22.8443 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.83 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No