Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4317912
Preview
| Coordinates | 4317912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H45 N4 O4 S4 V |
|---|---|
| Calculated formula | C37 H45 N4 O4 S4 V |
| SMILES | [V]123([O]=C(C)C=C(O1)C)(Oc1ccccc1C=[N]2CCNC1=C(CCC1)C(=S)SC)Oc1ccccc1C=[N]3CCNC1=C(CCC1)C(=S)SC |
| Title of publication | Synthesis, Characterization, and Reactivity of Mononuclear O,N-Chelated Vanadium(IV) and -(III) Complexes of Methyl 2-Aminocyclopent-1-ene-1-dithiocarboxylate Based Ligand: Reporting an Example of Conformational Isomerism in the Solid State |
| Authors of publication | Sudeep Bhattacharyya; Suman Mukhopadhyay; Satyabrata Samanta; Timothy J. R. Weakley; Muktimoy Chaudhury |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 2433 - 2440 |
| a | 8.366 ± 0.002 Å |
| b | 12.958 ± 0.002 Å |
| c | 18.767 ± 0.002 Å |
| α | 107.67 ± 0.01° |
| β | 95.85 ± 0.01° |
| γ | 95.64 ± 0.01° |
| Cell volume | 1910.4 ± 0.6 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections | 1.19 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.36 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4317912.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4317912.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4317912.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317912.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317912.cif |
| 14195 | 2011-03-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4317912 via cif-deposit CGI script. |
4317912.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.