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Information card for entry 7021141
Preview
| Coordinates | 7021141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H44 Cl Cu N2 O2 |
|---|---|
| Calculated formula | C35 H44 Cl Cu N2 O2 |
| SMILES | [Cu]12(Cl)Oc3c(cc(cc3N1c1ccccc1c1oc3c(cc(cc3[n]21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Synthesis, characterization and catalytic activity of copper(ii) complexes containing a redox-active benzoxazole iminosemiquinone ligand. |
| Authors of publication | Balaghi, S. Esmael; Safaei, Elham; Chiang, Linus; Wong, Edwin W. Y.; Savard, Didier; Clarke, Ryan M.; Storr, Tim |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 19 |
| Pages of publication | 6829 - 6839 |
| a | 16.4069 ± 0.0018 Å |
| b | 12.309 ± 0.0014 Å |
| c | 17.1757 ± 0.0019 Å |
| α | 90° |
| β | 110.147 ± 0.001° |
| γ | 90° |
| Cell volume | 3256.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1114 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1308 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7021141.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7021141.cif |
| 86111 | 2013-05-09 | cif/ Adding structures of 7021141, 7021142 via cif-deposit CGI script. |
7021141.cif |
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