Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054997
Preview
| Coordinates | 7054997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-dioxido-aqua-(diethylamino-salicylaldehyde4-phenylthiosemicarbazonato)molybdenum(VI)chloride hydrate |
|---|---|
| Formula | C17 H23 Cl Mo N4 O6 |
| Calculated formula | C17 H23 Cl Mo N4 O6 |
| SMILES | [Mo]12(=O)(Oc3cc(N(CC)CC)ccc3C=[N]1N=C(O2)c1cc[nH+]cc1)(=O)[OH2].O.[Cl-] |
| Title of publication | Dioxidomolybdenum(vi) complexes with isoniazid-related hydrazones: solution-based, mechanochemical and UV-light assisted deprotonation |
| Authors of publication | Vrdoljak, Višnja; Prugovečki, Biserka; Pulić, Ivana; Cigler, Marko; Sviben, Dora; Parlov Vuković, Jelena; Novak, Predrag; Matković-Čalogović, Dubravka; Cindrić, Marina |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 9 |
| Pages of publication | 7322 |
| a | 15.958 ± 0.0004 Å |
| b | 11.4043 ± 0.0002 Å |
| c | 12.2325 ± 0.0003 Å |
| α | 90° |
| β | 109.225 ± 0.003° |
| γ | 90° |
| Cell volume | 2102.04 ± 0.09 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7054997.cif |
| 155212 | 2015-09-08 | cif/ Updating files of 7054993, 7054994, 7054995, 7054996, 7054997, 7054998, 7054999, 7055000 Original log message: Adding full bibliography for 7054993--7055000.cif. |
7054997.cif |
| 152123 | 2015-07-16 | cif/ Adding structures of 7054993, 7054994, 7054995, 7054996, 7054997, 7054998, 7054999, 7055000 via cif-deposit CGI script. |
7054997.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.