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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019936.html
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