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Information card for entry 1518418
Preview
Coordinates | 1518418.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [Fe(CNPh)(1a)]BF4)2 |
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Formula | C48 H44 B2 F8 Fe N4 P2 |
Calculated formula | C48 H44 B2 F8 Fe N4 P2 |
SMILES | [Fe]123([P@@]4(c5c(C=[N]2[C@@H]2[C@@H]([N]3=Cc3c([P@@]1(CC4)c1ccccc1)cccc3)CCCC2)cccc5)c1ccccc1)(C#[N]c1ccccc1)C#[N]c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
Title of publication | Isonitrile iron(II) complexes with chiral N2P2 macrocycles in the enantioselective transfer hydrogenation of ketones. |
Authors of publication | Bigler, Raphael; Mezzetti, Antonio |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 24 |
Pages of publication | 6460 - 6463 |
a | 9.834 ± 0.0006 Å |
b | 19.1669 ± 0.0011 Å |
c | 12.3417 ± 0.0007 Å |
α | 90° |
β | 106.885 ± 0.001° |
γ | 90° |
Cell volume | 2226 ± 0.2 Å3 |
Cell temperature | 99 ± 2 K |
Ambient diffraction temperature | 99 ± 2 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0333 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.0708 |
Weighted residual factors for all reflections included in the refinement | 0.073 |
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 |
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The link is: https://www.crystallography.net/1518418.html
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