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Information card for entry 7031443
Preview
Coordinates | 7031443.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H46 Ir N4 |
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Calculated formula | C40 H46 Ir N4 |
SMILES | [IrH]12(=C3N(CCCN3c3c(cccc3C)C)c3c(cccc3C1)C)=C1N(CCCN1c1c(C)cccc1C)c1c(C)cccc1C2 |
Title of publication | Modulating reactivity in iridium bis(N-heterocyclic carbene) complexes: influence of ring size on E-H bond activation chemistry. |
Authors of publication | Phillips, Nicholas; Tang, Christina Y.; Tirfoin, Rémi; Kelly, Michael J.; Thompson, Amber L.; Gutmann, Matthias J.; Aldridge, Simon |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 32 |
Pages of publication | 12288 - 12298 |
a | 9.0172 ± 0.0003 Å |
b | 15.0295 ± 0.0006 Å |
c | 12.2995 ± 0.0005 Å |
α | 90° |
β | 94.9522 ± 0.0017° |
γ | 90° |
Cell volume | 1660.66 ± 0.11 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0877 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for all reflections | 0.0946 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Weighted residual factors for all reflections included in the refinement | 0.0946 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9235 |
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/7031443.html
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Users of the data should acknowledge the original authors of the
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