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Information card for entry 1519335
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Coordinates | 1519335.cif |
---|
Formula | C47 H54 Cl2 Ir N2 O3 P |
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Calculated formula | C47 H54 Cl2 Ir N2 O3 P |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[C@H]2[C@@H](c3c(cccc3)[P]6(c3ccccc3)c3ccccc3)[NH]1c1c(cc(c(c1)C)C)[NH+]=C2c1ccccc1O)C)C)C)C.CO.CO.[Cl-].[Cl-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[C@@H]2[C@H](c3c(cccc3)[P]6(c3ccccc3)c3ccccc3)[NH]1c1c(cc(c(c1)C)C)[NH+]=C2c1ccccc1O)C)C)C)C.CO.CO.[Cl-].[Cl-] |
Title of publication | C45H45N2OPIr . 2CHCl3 . CH2Cl2 . 2Cl |
Authors of publication | Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 723 |
a | 10.4777 ± 0.0004 Å |
b | 10.9221 ± 0.0003 Å |
c | 19.7314 ± 0.0008 Å |
α | 97.151 ± 0.0016° |
β | 92.364 ± 0.0015° |
γ | 97.763 ± 0.0015° |
Cell volume | 2216.06 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0965 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1282 |
Weighted residual factors for all reflections included in the refinement | 0.1374 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1519335.html
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Users of the data should acknowledge the original authors of the
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