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Information card for entry 4076564
Preview
Coordinates | 4076564.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H31 Co Fe O2 |
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Calculated formula | C45 H31 Co Fe O2 |
SMILES | [Co]1234567([c]89[c]1([cH]2[cH]3[cH]48)C(=O)[c]12[Fe]348%10%11%12%13([c]1(C9=O)[cH]3[cH]4[cH]28)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | Cyclopentadienyl 1,2- and 1,3-Disubstituted Cobalt Sandwich Compounds {η5-[MeOC(O)]2C5H3} Co(η4-C4Ph4): Precursors for Sterically Hindered Bidentate Chiral and Achiral Ligands |
Authors of publication | Singh, Nem; Elias, Anil J. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 5 |
Pages of publication | 2059 |
a | 11.079 ± 0.003 Å |
b | 12.484 ± 0.003 Å |
c | 13.7 ± 0.003 Å |
α | 116.292 ± 0.004° |
β | 90.592 ± 0.005° |
γ | 103.413 ± 0.005° |
Cell volume | 1638.5 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1041 |
Residual factor for significantly intense reflections | 0.0635 |
Weighted residual factors for significantly intense reflections | 0.1278 |
Weighted residual factors for all reflections included in the refinement | 0.1414 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.