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Information card for entry 2230963
Preview
| Coordinates | 2230963.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Di-μ-benzoato- κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis[(benzoato-κ^2^O,<i>O</i>')(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cadmium] |
|---|---|
| Formula | C52 H36 Cd2 N4 O8 |
| Calculated formula | C52 H36 Cd2 N4 O8 |
| SMILES | c12c3[n](ccc1)[Cd]145([O]=C(O1)c1ccccc1)([n]1cccc(c31)cc2)[O](C(=[O]4)c1ccccc1)[Cd]123([n]4c6c7c(ccc[n]17)ccc6ccc4)([O]5C(=[O]2)c1ccccc1)[O]=C(O3)c1ccccc1 |
| Title of publication | Di-μ-benzoato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium] |
| Authors of publication | Li, Hong-Jin; Gao, Zhu-Qing; Gu, Jin-Zhong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m919 |
| a | 21.9 ± 0.02 Å |
| b | 10.023 ± 0.011 Å |
| c | 20.52 ± 0.02 Å |
| α | 90° |
| β | 103.759 ± 0.01° |
| γ | 90° |
| Cell volume | 4375 ± 8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2230963.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230963.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230963.cif |
| 23293 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230963 via cif-deposit CGI script. |
2230963.cif |
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