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Information card for entry 7031846
Preview
| Coordinates | 7031846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H154 Cu N12 O10 |
|---|---|
| Calculated formula | C90 H154 Cu N12 O10 |
| SMILES | [Cu]([n]1ccc(C(C)(C)C)cc1)([n]1ccc(cc1)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)(OC(=O)C(n1nc(cc1C(C)(C)C)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)OC(=O)C(n1c(cc(C(C)(C)C)n1)C(C)(C)C)n1nc(cc1C(C)(C)C)C(C)(C)C.OC.OC.OC.OC.OC.OC |
| Title of publication | Synthesis, structure, and catecholase activity of bispyrazolylacetate copper(ii) complexes. |
| Authors of publication | Gajewska, Małgorzata J; Ching, Wei-Min; Wen, Yuh-Sheng; Hung, Chen-Hsiung |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 39 |
| Pages of publication | 14726 - 14736 |
| a | 15.7877 ± 0.0009 Å |
| b | 18.5432 ± 0.0012 Å |
| c | 17.9411 ± 0.0011 Å |
| α | 90° |
| β | 114.444 ± 0.004° |
| γ | 90° |
| Cell volume | 4781.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.2005 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1652 |
| Weighted residual factors for all reflections included in the refinement | 0.2225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7031846.cif |
| 180024 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/18. |
7031846.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 {}' |
7031846.cif |
| 124776 | 2014-10-06 | cif/ Updating files of 7031842, 7031843, 7031844, 7031845, 7031846 Original log message: Adding full bibliography for 7031842--7031846.cif. |
7031846.cif |
| 120985 | 2014-07-31 | cif/ Adding structures of 7031842, 7031843, 7031844, 7031845, 7031846 via cif-deposit CGI script. |
7031846.cif |
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