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Information card for entry 4064881
Preview
Coordinates | 4064881.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H40 F6 Fe O3 P4 |
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Calculated formula | C35 H40 F6 Fe O3 P4 |
SMILES | [Fe]12345([P](c6ccccc6)(c6ccccc6)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)([P](OC)(OC)OC)[cH]1[cH]3[cH]5[cH]2[cH]41.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Diastereomer Ratio of Products as a Mechanistic Probe in Epimerization and Ligand Exchange of Chiral-at-Metal [CpFe(Prophos)NCMe]X (X = I, PF6) |
Authors of publication | Brunner, Henri; Ike, Hayato; Muschiol, Manfred; Tsuno, Takashi; Koyama, Kazuhiro; Kurosawa, Takaki; Zabel, Manfred |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 13 |
Pages of publication | 3666 |
a | 10.169 ± 0.004 Å |
b | 16.952 ± 0.005 Å |
c | 11.648 ± 0.004 Å |
α | 90° |
β | 116.418 ± 0.013° |
γ | 90° |
Cell volume | 1798.3 ± 1.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1052 |
Residual factor for significantly intense reflections | 0.0645 |
Weighted residual factors for significantly intense reflections | 0.126 |
Weighted residual factors for all reflections included in the refinement | 0.1431 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation probe | x-ray |
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/4064881.html
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structural data.