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Information card for entry 4106485
Preview
Coordinates | 4106485.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H63 B2 Cl8 Ir N P3 |
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Calculated formula | C45 H63 B2 Cl8 Ir N P3 |
SMILES | [IrH2]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)=BN(C1CCCCC1)C1CCCCC1.Clc1cc(Cl)cc(c1)[B-](c1cc(Cl)cc(c1)Cl)(c1cc(Cl)cc(c1)Cl)c1cc(Cl)cc(c1)Cl |
Title of publication | Borane to Boryl Hydride to Borylene Dihydride: Explicit Demonstration of Boron-to-Metal α-Hydride Migration in Aminoborane Activation |
Authors of publication | Michael O'Neill; David A. Addy; Ian Riddlestone; Michael Kelly; Nicholas Phillips; Simon Aldridge |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 11500 - 11503 |
a | 12.1078 ± 0.0001 Å |
b | 15.4482 ± 0.0002 Å |
c | 15.9503 ± 0.0002 Å |
α | 107.918 ± 0.0005° |
β | 93.8315 ± 0.0005° |
γ | 100.164 ± 0.0005° |
Cell volume | 2770.69 ± 0.06 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0495 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for all reflections | 0.0715 |
Weighted residual factors for significantly intense reflections | 0.0615 |
Weighted residual factors for all reflections included in the refinement | 0.0715 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9632 |
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/4106485.html
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Users of the data should acknowledge the original authors of the
structural data.