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Information card for entry 8106446
Preview
Coordinates | 8106446.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H12 Br N3 O3 |
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Calculated formula | C9 H12 Br N3 O3 |
Title of publication | Crystal structure of N,N-diethyl-5-bromo-3,4-dihydro-2,4-dioxopyrimidine-1(2H)-carboxamide, C9H12BrN3O3 |
Authors of publication | Wu, Guang-Hui; Shi, Xian-Bo; Lian, Yu-Feng; Xiang, Hua-Bin; Xiong, Jing |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2017 |
Journal volume | 232 |
Journal issue | 1 |
Pages of publication | 99 - 100 |
a | 12.0359 ± 0.0015 Å |
b | 5.4815 ± 0.0006 Å |
c | 20.1931 ± 0.0018 Å |
α | 90° |
β | 120.78 ± 0.005° |
γ | 90° |
Cell volume | 1144.6 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.028 |
Residual factor for significantly intense reflections | 0.0234 |
Weighted residual factors for significantly intense reflections | 0.0882 |
Weighted residual factors for all reflections included in the refinement | 0.0984 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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