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Information card for entry 7053427
Preview
Coordinates | 7053427.cif |
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Original paper (by DOI) | HTML |
Formula | C53 H49 B Ir N2 P |
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Calculated formula | C53 H49 B Ir N2 P |
SMILES | [Ir]1234([P](c5c(n6[n]1ccc6)cccc5)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Improving intramolecular hydroamination Rh(i) and Ir(i) catalysts through targeted ligand modification |
Authors of publication | Beeren, Sophie R.; Dabb, Serin L.; Edwards, Gavin; Smith, Matthew K.; Willis, Anthony C.; Messerle, Barbara A. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2010 |
Journal volume | 34 |
Journal issue | 6 |
Pages of publication | 1200 |
a | 10.78 ± 0.002 Å |
b | 14.674 ± 0.003 Å |
c | 14.848 ± 0.003 Å |
α | 81.77 ± 0.03° |
β | 73.3 ± 0.03° |
γ | 76 ± 0.03° |
Cell volume | 2176 ± 0.9 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0611 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0757 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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