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Information card for entry 2240067
Preview
| Coordinates | 2240067.cif |
|---|---|
| Structure factors | 2240067.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-κ<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate |
|---|---|
| Formula | C28 H22 Co F6 N2 O9 |
| Calculated formula | C28 H22 Co F6 N2 O9 |
| SMILES | [Co]1(OC(=O)c2c(F)c(OC)c(F)c(F)c2)([OH2])([OH2])([OH2])[n]2cccc3c2c2[n]1cccc2cc3.Fc1c(C(=O)[O-])cc(F)c(F)c1OC |
| Title of publication | Crystal structure of triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-κ<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate |
| Authors of publication | Sun, Junshan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | m367 - m368 |
| a | 17.177 ± 0.003 Å |
| b | 7.0429 ± 0.0014 Å |
| c | 26.543 ± 0.004 Å |
| α | 90° |
| β | 116.942 ± 0.009° |
| γ | 90° |
| Cell volume | 2862.6 ± 0.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240067.cif 2240067.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240067.cif 2240067.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240067.cif 2240067.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240067.cif 2240067.hkl |
| 125279 | 2014-10-12 | cif/ hkl/ Adding structures of 2240067 via cif-deposit CGI script. |
2240067.cif 2240067.hkl |
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Users of the data should acknowledge the original authors of the
structural data.