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Information card for entry 4064880
Preview
Coordinates | 4064880.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H40 Fe I O3 P3 |
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Calculated formula | C35 H40 Fe I O3 P3 |
SMILES | [Fe]12345([P](C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([P](OC)(OC)OC)[cH]1[cH]5[cH]4[cH]3[cH]21.[I-] |
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 | 9.53651 ± 0.00015 Å |
b | 17.08203 ± 0.00019 Å |
c | 11.01212 ± 0.00016 Å |
α | 90° |
β | 110.061 ± 0.0017° |
γ | 90° |
Cell volume | 1685.06 ± 0.04 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 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 | 0.0498 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.1214 |
Weighted residual factors for all reflections included in the refinement | 0.1223 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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