Information card for entry 8107574

Structure parameters

• Chemical name: 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate
• Formula: C4 H4 Br N3 O5
• Calculated formula: C4 H4 Br N3 O5
• SMILES: Brc1c(n[nH]c1C(=O)O)N(=O)=O.O
• Title of publication: Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate, C4H2N3BrO4·H2O
• Authors of publication: Radović, Ana; Giester, Gerald; Tomić, Zoran D.; Kočović, David; Jaćimović, Željko K.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 827 - 829
• a: 7.177 ± 0.002 Å
• b: 10.999 ± 0.003 Å
• c: 10.414 ± 0.003 Å
• α: 90°
• β: 100.145 ± 0.011°
• γ: 90°
• Cell volume: 809.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No