Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554075
Preview
| Coordinates | 1554075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 Cl N O2 |
|---|---|
| Calculated formula | C9 H10 Cl N O2 |
| SMILES | Clc1ccc(cc1)CC([NH3+])C(=O)[O-] |
| Title of publication | 35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles |
| Authors of publication | Szell, Patrick M. J.; Bryce, David L. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 20 |
| Pages of publication | 11121 |
| a | 6.0602 ± 0.0004 Å |
| b | 13.2376 ± 0.0007 Å |
| c | 17.2213 ± 0.001 Å |
| α | 88.871 ± 0.002° |
| β | 85.214 ± 0.002° |
| γ | 79.282 ± 0.002° |
| Cell volume | 1352.69 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554075.cif |
| 274176 | 2022-03-31 | cif/1 Fixing some Z values and formulae |
1554075.cif |
| 236536 | 2019-11-24 | cif/ Adding structures of 1554075 via cif-deposit CGI script. |
1554075.cif |
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.