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Information card for entry 7054524
Preview
| Coordinates | 7054524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H32 N8 O12 S V |
|---|---|
| Calculated formula | C23 H32 N8 O12 S V |
| SMILES | O=S1(=O)O[V]23(O1)([n]1c(nc(nc1n1[n]2c(cc1C)C)N(CC)CC)n1[n]3c(cc1C)C)=O.OC(=O)CC(O)(C(=O)O)CC(=O)O |
| Title of publication | Peroxo- and oxovanadium(iv) complexes with tridentate N-heterocycle ligands: synthesis, structure, and catalytic performance |
| Authors of publication | Ma, Xi Tong; Xing, Na; Yan, Zhi Dan; Zhang, Xiao Xi; Wu, Qiong; Xing, Yong Heng |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 1067 |
| a | 9.9813 ± 0.0013 Å |
| b | 12.3482 ± 0.0015 Å |
| c | 13.298 ± 0.0017 Å |
| α | 103.22 ± 0.002° |
| β | 93.546 ± 0.002° |
| γ | 100.63 ± 0.002° |
| Cell volume | 1558.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054524.cif |
| 180099 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054524.cif |
| 131094 | 2015-02-04 | cif/ Updating files of 7054523, 7054524, 7054525 Original log message: Adding full bibliography for 7054523--7054525.cif. |
7054524.cif |
| 126136 | 2014-11-01 | cif/ Adding structures of 7054523, 7054524, 7054525 via cif-deposit CGI script. |
7054524.cif |
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