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Information card for entry 4109007
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4109007.cif |
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Original paper (by DOI) | HTML |
Formula | C41 H55 Ir O P2 |
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Calculated formula | C41 H55 Ir O P2 |
SMILES | [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(=C)c1ccccc1)(C#Cc1ccccc1)C#[O] |
Title of publication | Dimerization of Alkynes Promoted by a Pincer-Ligated Iridium Complex. C-C Reductive Elimination Inhibited by Steric Crowding |
Authors of publication | Rajshekhar Ghosh; Xiawei Zhang; Patrick Achord; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 853 - 866 |
a | 11.6801 ± 0.0011 Å |
b | 10.7345 ± 0.001 Å |
c | 29.517 ± 0.003 Å |
α | 90° |
β | 97.617 ± 0.001° |
γ | 90° |
Cell volume | 3668.2 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0243 |
Residual factor for significantly intense reflections | 0.0202 |
Weighted residual factors for significantly intense reflections | 0.0432 |
Weighted residual factors for all reflections included in the refinement | 0.0446 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
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/4109007.html
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Users of the data should acknowledge the original authors of the
structural data.