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Information card for entry 7111555
Preview
Coordinates | 7111555.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H53 Ir N4 P2 |
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Calculated formula | C35 H53 Ir N4 P2 |
SMILES | [Ir]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)[N]#N.Nc1c(cc(cc1C)C)C |
Title of publication | Decarbonylation of ethanol to methane, carbon monoxide and hydrogen by a [PNP]Ir complex |
Authors of publication | Melnick, Jonathan G.; Radosevich, Alexander T.; Villagrán, Dino; Nocera, Daniel G. |
Journal of publication | Chemical Communications |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 1 |
Pages of publication | 79 - 81 |
a | 9.8992 ± 0.0012 Å |
b | 11.2251 ± 0.0014 Å |
c | 16.388 ± 0.002 Å |
α | 101.78 ± 0.002° |
β | 93.376 ± 0.002° |
γ | 93.801 ± 0.002° |
Cell volume | 1773.9 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0861 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.0944 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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/7111555.html
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Users of the data should acknowledge the original authors of the
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