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Information card for entry 4106041
Preview
Coordinates | 4106041.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66.92 H91.33 Cr3 N6 P3 |
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Calculated formula | C64 H88 Cr3 N6 P3 |
SMILES | c1(ccccc1)P1(=[N](C(C)(C)C)[Cr]234([Cr]5678([N](=P(N6C(C)(C)C)(c6ccccc6)c6ccccc6)C(C)(C)C)[CH]69[CH]8%10=[CH]45[Cr]429%10([N](=P(N4C(C)(C)C)(c4ccccc4)c4ccccc4)C(C)(C)C)[CH]37=6)N1C(C)(C)C)c1ccccc1 |
Title of publication | Preparation and Characterization of a Reduced Chromium Complex via Vinyl Oxidative Coupling: Formation of a Self-Activating Catalyst for Selective Ethylene Trimerization |
Authors of publication | Khalid Albahily; Valeria Fomitcheva; Sandro Gambarotta; Ilia Korobkov; Muralee Murugesu; Serge I. Gorelsky |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 6380 - 6387 |
a | 14.868 ± 0.003 Å |
b | 27.799 ± 0.006 Å |
c | 17.357 ± 0.004 Å |
α | 90° |
β | 99.206 ± 0.004° |
γ | 90° |
Cell volume | 7082 ± 3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.104 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.1206 |
Weighted residual factors for all reflections included in the refinement | 0.1334 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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