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Information card for entry 2237976
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| Coordinates | 2237976.cif |
|---|---|
| Structure factors | 2237976.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(4-methylbenzenesulfonato-κ<i>O</i>)(η^5^-pentamethylcyclopentadienyl)rhodium(III) monohydrate |
|---|---|
| Formula | C24 H33 O8 Rh S2 |
| Calculated formula | C24 H33 O8 Rh S2 |
| SMILES | [Rh]1234(OS(=O)(=O)c5ccc(cc5)C)(OS(=O)(=O)c5ccc(cc5)C)([OH2])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.O |
| Title of publication | Aquabis(4-methylbenzenesulfonato-κ<i>O</i>)(η^5^-pentamethylcyclopentadienyl)rhodium(III) monohydrate |
| Authors of publication | Roy, Christopher P.; Boyer, Pauline M.; Merola, Joseph S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | m259 - m260 |
| a | 23.55 ± 0.008 Å |
| b | 18.814 ± 0.007 Å |
| c | 12.114 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5367 ± 3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237976.cif 2237976.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. |
2237976.cif 2237976.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237976.cif 2237976.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237976.cif 2237976.hkl |
| 86673 | 2013-07-11 | cif/ Adding structures of 2237976 via cif-deposit CGI script. |
2237976.cif |
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Users of the data should acknowledge the original authors of the
structural data.