Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565535
Preview
| Coordinates | 1565535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 N4 O2 |
|---|---|
| Calculated formula | C16 H16 N4 O2 |
| SMILES | C1=CC(=O)C(=C(C1=O)n1c(C)cc(C)n1)n1c(C)cc(C)n1 |
| Title of publication | Cytotoxicity and reactivity of a redox active 1,4-quinone-pyrazole compound and its Ru(II)-p-cymene complex |
| Authors of publication | Purkait, Kallol; Mukherjee, Arindam |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2020 |
| Journal volume | 502 |
| Pages of publication | 119361 |
| a | 8.5718 ± 0.0007 Å |
| b | 13.3508 ± 0.0009 Å |
| c | 13.009 ± 0.0007 Å |
| α | 90° |
| β | 93.729 ± 0.005° |
| γ | 90° |
| Cell volume | 1485.6 ± 0.18 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271122 (current) | 2021-12-06 | cif/ Adding structures of 1565535, 1565536 via cif-deposit CGI script. |
1565535.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.