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Information card for entry 4084794
Preview
Coordinates | 4084794.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H54 B Ir N4 O2 |
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Calculated formula | C41 H54 B Ir N4 O2 |
SMILES | [Ir]1234([CH]5CC[CH]1=[CH]2CC[CH]3=5)=C1N([B](C2=[N]4C(C)(C)CO2)(C2=NC(C)(C)CO2)c2ccccc2)C=CN1c1c(C)cc(C)cc1C.CCCCC |
Title of publication | Mixed N-Heterocyclic Carbene‒Bis(oxazolinyl)borato Rhodium and Iridium Complexes in Photochemical and Thermal Oxidative Addition Reactions |
Authors of publication | Xu, Songchen; Manna, Kuntal; Ellern, Arkady; Sadow, Aaron D. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 23 |
Pages of publication | 6840 |
a | 14.0529 ± 0.0007 Å |
b | 15.5386 ± 0.0008 Å |
c | 19.1942 ± 0.0012 Å |
α | 90° |
β | 111.269 ± 0.001° |
γ | 90° |
Cell volume | 3905.8 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0484 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0746 |
Weighted residual factors for all reflections included in the refinement | 0.0808 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/4084794.html
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Users of the data should acknowledge the original authors of the
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