Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000459
Preview
| Coordinates | 8000459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 Cl N3 O2 |
|---|---|
| Calculated formula | C17 H20 Cl N3 O2 |
| SMILES | Clc1ccc(cc1)C(=O)N/N=C/c1ccc(N(C)C)cc1.OC |
| Title of publication | Crystal Engineering of a Hydrazone Molecule toward High Elasticity and Bright Luminescence |
| Authors of publication | Liu, Bin; Liu, Hao; Zhang, Houyu; Di, Qi; Zhang, Hongyu |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2020 |
| Pages of publication | 9178 - 9183 |
| a | 15.5657 ± 0.0008 Å |
| b | 6.4012 ± 0.0003 Å |
| c | 17.6685 ± 0.0009 Å |
| α | 90° |
| β | 102.526 ± 0.002° |
| γ | 90° |
| Cell volume | 1718.57 ± 0.15 Å3 |
| Cell temperature | 297.8 K |
| Ambient diffraction temperature | 297.8 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 | 0.1001 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000459.cif |
| 258433 | 2020-10-17 | cif/ Adding structures of 8000457, 8000458, 8000459, 8000460, 8000461 via cif-deposit CGI script. |
8000459.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.