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Information card for entry 4108434
Preview
Coordinates | 4108434.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H39 Cl Ir N2 P |
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Calculated formula | C31 H39 Cl Ir N2 P |
SMILES | [Ir]12345(Cl)([P](CCn6c5nc(c6)C(C)(C)C)(c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C |
Title of publication | Imidazol-2-yl Complexes of Cp*Ir as Bifunctional Ambident Reactants |
Authors of publication | Valentín Miranda-Soto; Douglas B. Grotjahn; Antonio G. DiPasquale; Arnold L. Rheingold |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 13200 - 13201 |
a | 18.4917 ± 0.0011 Å |
b | 8.3646 ± 0.0005 Å |
c | 18.3085 ± 0.0011 Å |
α | 90° |
β | 95.023 ± 0.001° |
γ | 90° |
Cell volume | 2821 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0243 |
Residual factor for significantly intense reflections | 0.021 |
Weighted residual factors for significantly intense reflections | 0.0477 |
Weighted residual factors for all reflections included in the refinement | 0.0492 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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