Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000022
Preview
| Coordinates | 8000022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H14 O5 V |
|---|---|
| Calculated formula | C10 H14 O5 V |
| SMILES | [V]12(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)=O |
| Title of publication | X-ray Analysis of Bond Elongation in VO(acac)2 at the Excited State |
| Authors of publication | Manabu Hoshino; Akiko Sekine; Hidehiro Uekusa; Yuji Ohashi |
| Journal of publication | Chemistry Letters |
| Year of publication | 2005 |
| Journal volume | 34 |
| Journal issue | 9 |
| Pages of publication | 1228 |
| a | 7.3721 ± 0.0002 Å |
| b | 8.1685 ± 0.0002 Å |
| c | 11.211 ± 0.0003 Å |
| α | 72.932 ± 0.001° |
| β | 72.199 ± 0.001° |
| γ | 66.924 ± 0.001° |
| Cell volume | 579.62 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000022.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000022.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8000022.cif |
| 120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
8000022.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000022.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
8000022.cif |
| 21 | 2008-01-26 | Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax. |
8000022.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
8000022.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8000022.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
8000022.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
8000022.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.