Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018508
Preview
| Coordinates | 2018508.cif |
|---|---|
| Structure factors | 2018508.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (methanol-κ<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3- methoxybenzylidene)amino]benzyl}iminomethyl)phenolato- κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate |
|---|---|
| Formula | C24 H26 N2 O7 V |
| Calculated formula | C24 H26 N2 O7 V |
| SMILES | [V]123(Oc4c(OC)cccc4C=[N]2Cc2ccccc2[N]3=Cc2cccc(OC)c2O1)(=O)[OH]C.O |
| Title of publication | X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-κ<i>O</i>)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>,<i>O</i>^1'^]oxidovanadium(IV) monohydrate |
| Authors of publication | Kurzak, Krzysztof; Ejsmont, Krzysztof; Koprek, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m161 - m165 |
| a | 6.9808 ± 0.0002 Å |
| b | 34.6243 ± 0.0012 Å |
| c | 9.674 ± 0.0004 Å |
| α | 90° |
| β | 92.774 ± 0.004° |
| γ | 90° |
| Cell volume | 2335.52 ± 0.14 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018508.cif 2018508.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018508.cif 2018508.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018508.cif 2018508.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018508.cif 2018508.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018508.cif 2018508.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018508.cif 2018508.hkl |
| 61923 | 2012-07-05 | cif/ Adding structures of 2018508 via cif-deposit CGI script. |
2018508.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.