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Information card for entry 4083321
Preview
Coordinates | 4083321.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C78 H91 Cl11 Ir N O2 P2 |
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Calculated formula | C78 H91 Cl11 Ir N O2 P2 |
SMILES | [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c(cc(cc3c3[n]2c(cc(c3)C(C)(C)C)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
Title of publication | Intra- and Intermolecular C‒H Activation by Bis(phenolate)pyridineiridium(III) Complexes |
Authors of publication | Fu, Ross; Bercaw, John E.; Labinger, Jay A. |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 24 |
Pages of publication | 6751 |
a | 19.3956 ± 0.0009 Å |
b | 13.1877 ± 0.0006 Å |
c | 31.5557 ± 0.0015 Å |
α | 90° |
β | 106.611 ± 0.002° |
γ | 90° |
Cell volume | 7734.6 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0525 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.0589 |
Weighted residual factors for all reflections included in the refinement | 0.0601 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.152 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4083321.html
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