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Information card for entry 8105116
Preview
| Coordinates | 8105116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-FuCH2COO.(CH3)2NH2 |
|---|---|
| Formula | C8 H12 F N3 O4 |
| Calculated formula | C8 H12 F N3 O4 |
| SMILES | FC1C(=O)NC(=O)N(CC(=O)[O-])C=1.[NH2+](C)C |
| Title of publication | Crystal structure of dimethylammonium 5-fluorouracil-1-acetate, C8H12N3O4F |
| Authors of publication | Zhang, Xiao; Li, Kaiyun; Liang, Sen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 387 - 388 |
| a | 4.809 ± 0.0003 Å |
| b | 9.934 ± 0.0006 Å |
| c | 22.2437 ± 0.0013 Å |
| α | 90° |
| β | 90.138 ± 0.008° |
| γ | 90° |
| Cell volume | 1062.64 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274846 (current) | 2022-05-03 | cif/ Adding structures of 8105116 via cif-deposit CGI script. |
8105116.cif |
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Users of the data should acknowledge the original authors of the
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