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Information card for entry 2240072
Preview
| Coordinates | 2240072.cif |
|---|---|
| Structure factors | 2240072.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ-2,3,4,5-tetrafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)copper(II)] dihydrate |
|---|---|
| Formula | C52 H24 Cu2 F16 N4 O10 |
| Calculated formula | C52 H24 Cu2 F16 N4 O10 |
| SMILES | C1(c2c(c(c(c(c2)F)F)F)F)=[O][Cu]2([n]3cccc4c3c3[n]2cccc3cc4)(OC(=O)c2cc(F)c(F)c(F)c2F)OC(c2c(c(c(c(c2)F)F)F)F)=[O][Cu]2([n]3cccc4c3c3[n]2cccc3cc4)(O1)OC(=O)c1c(F)c(F)c(F)c(F)c1.O.O |
| Title of publication | Crystal structure of bis(μ-2,3,4,5-tetrafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)copper(II)] dihydrate |
| 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 | m365 - m366 |
| a | 7.188 ± 0.0008 Å |
| b | 22.611 ± 0.002 Å |
| c | 15.2343 ± 0.0015 Å |
| α | 90° |
| β | 103.446 ± 0.002° |
| γ | 90° |
| Cell volume | 2408.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2240072.cif 2240072.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240072.cif 2240072.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. |
2240072.cif 2240072.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. |
2240072.cif 2240072.hkl |
| 125284 | 2014-10-12 | cif/ hkl/ Adding structures of 2240072 via cif-deposit CGI script. |
2240072.cif 2240072.hkl |
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Users of the data should acknowledge the original authors of the
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