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Information card for entry 1546750
Preview
Coordinates | 1546750.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C71 H60 B Br Fe N2 O P2 |
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Calculated formula | C71 H60 B Br Fe N2 O P2 |
SMILES | [Fe]123(Br)([NH]([C@H]([C@@H]([N]1=CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cccc1)[P]2(c1ccccc1)c1ccccc1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | From imine to amine: an unexpected left turn. Cis-β iron(ii) PNNP′ precatalysts for the asymmetric transfer hydrogenation of acetophenone |
Authors of publication | Demmans, Karl Z.; Seo, Chris S. G.; Lough, Alan J.; Morris, Robert H. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 11.301 ± 0.002 Å |
b | 14.448 ± 0.003 Å |
c | 19.278 ± 0.004 Å |
α | 110.941 ± 0.005° |
β | 97.709 ± 0.006° |
γ | 101.33 ± 0.005° |
Cell volume | 2809.8 ± 1 Å3 |
Cell temperature | 151 ± 2 K |
Ambient diffraction temperature | 151 ± 2 K |
Number of distinct elements | 8 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.134 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.0715 |
Weighted residual factors for all reflections included in the refinement | 0.0881 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1546750.html
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