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Information card for entry 2239001
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| Coordinates | 2239001.cif |
|---|---|
| Structure factors | 2239001.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(2,6-dibenzoyl-4-methylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III) |
|---|---|
| Formula | C63 H45 Co O9 |
| Calculated formula | C63 H45 Co O9 |
| SMILES | [Co]123(Oc4c(cc(cc4C(=O)c4ccccc4)C)C(=[O]1)c1ccccc1)(Oc1c(cc(cc1C(=O)c1ccccc1)C)C(=[O]2)c1ccccc1)Oc1c(cc(cc1C(=O)c1ccccc1)C)C(=[O]3)c1ccccc1 |
| Title of publication | Tris(2,6-dibenzoyl-4-methylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III) |
| Authors of publication | Gupta, Abhishek K.; Srivastava, Sanjay; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m67 - m68 |
| a | 11.2858 ± 0.0003 Å |
| b | 17.5442 ± 0.0004 Å |
| c | 24.7745 ± 0.0005 Å |
| α | 90° |
| β | 92.8922 ± 0.0019° |
| γ | 90° |
| Cell volume | 4899.1 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239001.cif 2239001.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239001.cif 2239001.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239001.cif 2239001.hkl |
| 104833 | 2014-03-11 | cif/ hkl/ Adding structures of 2239001 via cif-deposit CGI script. |
2239001.cif 2239001.hkl |
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Users of the data should acknowledge the original authors of the
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