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Information card for entry 2230111
Preview
| Coordinates | 2230111.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(μ-3-methoxybenzoato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)] |
|---|---|
| Formula | C36 H34 Cu2 N2 O12 |
| Calculated formula | C36 H34 Cu2 N2 O12 |
| SMILES | [N](#CC)[Cu]1234[O]=C(c5cc(ccc5)OC)O[Cu]4([N]#CC)([O]=C(c4cc(ccc4)OC)O1)(OC(c1cc(OC)ccc1)=[O]3)[O]=C(c1cc(OC)ccc1)O2 |
| Title of publication | Tetrakis(μ-3-methoxybenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)] |
| Authors of publication | Kar, Sanjib; Garai, Antara; Bala, Sukhen; Purohit, Chandra Shekhar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m557 |
| a | 7.2117 ± 0.0007 Å |
| b | 19.6502 ± 0.0003 Å |
| c | 12.6186 ± 0.0009 Å |
| α | 90° |
| β | 90.016 ± 0.009° |
| γ | 90° |
| Cell volume | 1788.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230111.cif |
| 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. |
2230111.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230111.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230111.cif |
| 20181 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230111 via cif-deposit CGI script. |
2230111.cif |
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