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Information card for entry 2311618
Preview
| Coordinates | 2311618.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C6 H15 N3 O10 P2 |
|---|---|
| Calculated formula | C6 H15 N3 O10 P2 |
| Title of publication | Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I. |
| Authors of publication | Mata, Ignasi; Espinosa, Enrique; Molins, Elies; Veintemillas, Sabino; Maniukiewicz, Waldemar; Lecomte, Claude; Cousson, Alain; Paulus, Werner |
| Journal of publication | Acta crystallographica. Section A, Foundations of crystallography |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | Pt 5 |
| Pages of publication | 365 - 378 |
| a | 9.084 ± 0.003 Å |
| b | 8.913 ± 0.001 Å |
| c | 8.786 ± 0.002 Å |
| α | 90° |
| β | 111.03 ± 0.02° |
| γ | 90° |
| Cell volume | 664 ± 0.3 Å3 |
| Cell temperature | 120 ± 5 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for all reflections included in the refinement | 0.032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246034 (current) | 2019-12-26 | cif/ Adding structures of 2311617, 2311618, 2311619, 2311620 via cif-deposit CGI script. |
2311618.cif |
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Users of the data should acknowledge the original authors of the
structural data.