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Information card for entry 7054993
Preview
| Coordinates | 7054993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-dioxido-aqua-(2-oxobenzaldehyde isonicotinylhydrazonato-O,N,O)molybdenum(VI)) chloride |
|---|---|
| Formula | C13 H12 Cl Mo N3 O5 |
| Calculated formula | C13 H12 Cl Mo N3 O5 |
| SMILES | [Mo]12([OH2])(=O)(OC(=N[N]2=Cc2ccccc2O1)c1cc[nH+]cc1)=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 | 13.309 ± 0.0005 Å |
| b | 9.40511 ± 0.00019 Å |
| c | 13.7393 ± 0.0004 Å |
| α | 90° |
| β | 114.964 ± 0.004° |
| γ | 90° |
| Cell volume | 1559.11 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7054993.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. |
7054993.cif |
| 152123 | 2015-07-16 | cif/ Adding structures of 7054993, 7054994, 7054995, 7054996, 7054997, 7054998, 7054999, 7055000 via cif-deposit CGI script. |
7054993.cif |
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