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Information card for entry 8107574
Preview
Coordinates | 8107574.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate |
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Formula | C4 H4 Br N3 O5 |
Calculated formula | C4 H4 Br N3 O5 |
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 Å3 |
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 |
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