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Information card for entry 2232231
Preview
| Coordinates | 2232231.cif |
|---|---|
| Structure factors | 2232231.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-κ<i>N</i>)urea](η^6^- hexamethylbenzene)ruthenium(II) chloroform monosolvate |
|---|---|
| Formula | C22 H31 Cl6 N3 O Ru |
| Calculated formula | C22 H31 Cl6 N3 O Ru |
| SMILES | c1cc(cc[n]1[Ru]12345([c]6([c]1([c]2([c]3([c]4([c]56C)C)C)C)C)C)(Cl)Cl)CNC(=O)NCCCl.C(Cl)(Cl)Cl |
| Title of publication | Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-κ<i>N</i>)urea](η^6^-hexamethylbenzene)ruthenium(II) chloroform monosolvate |
| Authors of publication | Auzias, Mathieu; Süss-Fink, Georg; Therrien, Bruno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1613 |
| a | 15.0947 ± 0.0016 Å |
| b | 13.3402 ± 0.001 Å |
| c | 15.4847 ± 0.0016 Å |
| α | 90° |
| β | 116.026 ± 0.011° |
| γ | 90° |
| Cell volume | 2801.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232231.cif 2232231.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. |
2232231.cif 2232231.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232231.cif 2232231.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. | 2232231.cif 2232231.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232231.cif 2232231.hkl |
| 30878 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232231 via cif-deposit CGI script. |
2232231.cif |
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Users of the data should acknowledge the original authors of the
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