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Information card for entry 2236803
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| Coordinates | 2236803.cif |
|---|---|
| Structure factors | 2236803.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-{[bis(dimethylamino)methylidene]amino-κ<i>N</i>}benzenesulfonato-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C22 H32 Cu N6 O6 S2 |
| Calculated formula | C22 H32 Cu N6 O6 S2 |
| SMILES | [Cu]12(OS(=O)(=O)c3c([N]1=C(N(C)C)N(C)C)cccc3)OS(=O)(=O)c1c([N]2=C(N(C)C)N(C)C)cccc1 |
| Title of publication | Bis(2-{[bis(dimethylamino)methylidene]amino-κ<i>N</i>}benzenesulfonato-κ<i>N</i>)copper(II) |
| Authors of publication | Neuba, Adam; Flörke, Ulrich; Henkel, Gerald |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1482 |
| a | 19.94 ± 0.003 Å |
| b | 12.2947 ± 0.0014 Å |
| c | 10.9508 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2684.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 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 2/23/68. |
2236803.cif 2236803.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. |
2236803.cif 2236803.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236803.cif 2236803.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236803.cif 2236803.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236803.cif 2236803.hkl |
| 71050 | 2013-01-18 | cif/ Adding structures of 2236803 via cif-deposit CGI script. |
2236803.cif |
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Users of the data should acknowledge the original authors of the
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