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Information card for entry 4066698
Preview
| Coordinates | 4066698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H38 Cl2 N6 O5 P2 Rh S2 |
|---|---|
| Calculated formula | C20 H36 Cl2 N6 O5 P2 Rh S2 |
| SMILES | [Rh]1234([P]56C[NH+]7S(=O)(=O)N(C5)CN(C6)C7)(Cl)([P]56CN7S(=O)(=O)N(C5)CN(C7)C6)[c]5([c]2([c]1(C)[c]3([c]45C)C)C)C.[Cl-].O |
| Title of publication | 2-Thia-1,3,5-triaza-7-phosphaadamantane-2,2-dioxide Revisited: Computational and Experimental Studies of a Neglected Phosphine |
| Authors of publication | Sternberg, Michelle; Suresh, Cherumuttathu H.; Mohr, Fabian |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 3922 |
| a | 9.6662 ± 0.0003 Å |
| b | 12.841 ± 0.0003 Å |
| c | 22.4541 ± 0.0006 Å |
| α | 90° |
| β | 92.357 ± 0.003° |
| γ | 90° |
| Cell volume | 2784.73 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178558 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/66. |
4066698.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066698.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066698.cif |
| 33963 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066697, 4066698, 4066699, 4066700, 4066701 via cif-deposit CGI script. |
4066698.cif |
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Users of the data should acknowledge the original authors of the
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