Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108886
Preview
| Coordinates | 2108886.cif |
|---|---|
| Structure factors | 2108886.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 | 5.1521 ± 0.0001 Å |
| b | 7.2228 ± 0.0002 Å |
| c | 18.844 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 701.23 ± 0.03 Å3 |
| Cell temperature | 105 K |
| Ambient diffraction temperature | 105 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0365 |
| Weighted residual factors for all reflections included in the refinement | 0.0375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1223 |
| 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. |
2108886.cif 2108886.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.