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Information card for entry 4068602
Preview
Coordinates | 4068602.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H60 Ir N3 O P2 S2 |
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Calculated formula | C45 H60 Ir N3 O P2 S2 |
SMILES | [Ir]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)(SC(OC(C)(C)C)N(C3=S)c1ccccc1)C#[N]c1ccccc1 |
Title of publication | Elucidation of Heterocumulene Activation by a Nucleophilic-at-Metal Iridium(I) Carbene |
Authors of publication | Whited, Matthew T.; Grubbs, Robert H. |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 1 |
Pages of publication | 161 |
a | 11.9942 ± 0.0012 Å |
b | 19.6212 ± 0.0019 Å |
c | 18.9319 ± 0.0019 Å |
α | 90° |
β | 98.997 ± 0.003° |
γ | 90° |
Cell volume | 4400.6 ± 0.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0531 |
Residual factor for significantly intense reflections | 0.0307 |
Weighted residual factors for significantly intense reflections | 0.0594 |
Weighted residual factors for all reflections included in the refinement | 0.0661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/4068602.html
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