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Information card for entry 7040000
Preview
Coordinates | 7040000.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H29 Cl2 Ir N2 |
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Calculated formula | C22 H29 Cl2 Ir N2 |
SMILES | [Ir]1234(Cl)(Cl)(=C5N(C)C=CN5CCc5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
Title of publication | Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation. |
Authors of publication | Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 40 |
Pages of publication | 15818 - 15827 |
a | 15.3524 ± 0.0004 Å |
b | 8.793 ± 0.0002 Å |
c | 32.4934 ± 0.0011 Å |
α | 90° |
β | 96.328 ± 0.003° |
γ | 90° |
Cell volume | 4359.7 ± 0.2 Å3 |
Cell temperature | 120.01 ± 0.1 K |
Ambient diffraction temperature | 120.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0567 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.0929 |
Weighted residual factors for all reflections included in the refinement | 0.1015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation probe | x-ray |
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/7040000.html
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