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Information card for entry 2019936
Preview
| Coordinates | 2019936.cif |
|---|---|
| Structure factors | 2019936.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Nitrato-κ<i>O</i>)-3,3-bis(triphenylphosphane-κ<i>P</i>)-3-rhoda-\ 1,2-dicarba-<i>closo</i>-dodecaborane(11) dichloromethane 2.2-solvate |
|---|---|
| Formula | C40.2 H45.4 B9 Cl4.4 N O3 P2 Rh |
| Calculated formula | C38 H41 B9 N O3 P2 Rh |
| SMILES | [P]([Rh]1234([CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438)([P](c1ccccc1)(c1ccccc1)c1ccccc1)ON(=O)=O)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The exopolyhedral ligand orientation (ELO) in 3-(nitrato-κ<i>O</i>)-3,3-bis(triphenylphosphane-κ<i>P</i>)-3-rhoda-1,2-dicarba-<i>closo</i>-dodecaborane(11) dichloromethane 2.2-solvate |
| Authors of publication | Rosair, Georgina M.; Scott, Greig; Welch, Alan J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 11.2934 ± 0.0009 Å |
| b | 13.0083 ± 0.001 Å |
| c | 15.8655 ± 0.0013 Å |
| α | 91.083 ± 0.004° |
| β | 110.514 ± 0.004° |
| γ | 99.713 ± 0.004° |
| Cell volume | 2144 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019936.cif 2019936.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2019936.cif 2019936.hkl |
| 136360 | 2015-05-13 | cif/ hkl/ Adding structures of 2019936 via cif-deposit CGI script. |
2019936.cif 2019936.hkl |
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