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Information card for entry 2108883
Preview
| Coordinates | 2108883.cif |
|---|---|
| Structure factors | 2108883.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N3 O2 |
|---|---|
| Calculated formula | C6 H9 N3 O2 |
| SMILES | O=C([O-])[C@@H]([NH3+])Cc1nc[nH]c1 |
| Title of publication | Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K |
| Authors of publication | Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| a | 5.1656 ± 0.0002 Å |
| b | 7.2761 ± 0.0003 Å |
| c | 9.4978 ± 0.0003 Å |
| α | 90° |
| β | 97.316 ± 0.003° |
| γ | 90° |
| Cell volume | 354.07 ± 0.02 Å3 |
| Cell temperature | 105 K |
| Ambient diffraction temperature | 105 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections included in the refinement | 0.0315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1832 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269240 (current) | 2021-09-22 | cif/ hkl/ Adding structures of 2108876, 2108877, 2108878, 2108879, 2108880, 2108881, 2108882, 2108883, 2108884, 2108885, 2108886, 2108887 via cif-deposit CGI script. |
2108883.cif 2108883.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.