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Information card for entry 4341312
Preview
| Coordinates | 4341312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H26 N5 O6 V |
|---|---|
| Calculated formula | C16 H26 N5 O6 V |
| SMILES | O=[V]12([N](=Cc3c(cnc(c3O1)C)CO)N=C(C(=O)N)O2)=O.C(C)[NH+](CC)CC |
| Title of publication | Synthesis, Characterization, X-ray Crystal Structure, DFT Calculations, and Catalytic Properties of a Dioxidovanadium(V) Complex Derived from Oxamohydrazide and Pyridoxal: A Model Complex of Vanadate-Dependent Bromoperoxidase. |
| Authors of publication | Das, Chandrima; Adak, Piyali; Mondal, Satyajit; Sekiya, Ryo; Kuroda, Reiko; Gorelsky, Serge I.; Chattopadhyay, Shyamal Kumar |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 21 |
| Pages of publication | 11426 - 11437 |
| a | 8.2552 ± 0.0007 Å |
| b | 10.1594 ± 0.0009 Å |
| c | 12.6455 ± 0.0011 Å |
| α | 68.371 ± 0.002° |
| β | 83.963 ± 0.002° |
| γ | 81.757 ± 0.002° |
| Cell volume | 974.11 ± 0.15 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341312.cif |
| 179516 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13. |
4341312.cif |
| 126950 | 2014-11-12 | cif/ Updating files of 4341312 Original log message: Adding full bibliography for 4341312.cif. |
4341312.cif |
| 125503 | 2014-10-17 | cif/ Adding structures of 4341312 via cif-deposit CGI script. |
4341312.cif |
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