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Information card for entry 7012594
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Coordinates | 7012594.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | C50 H73 B Ni S, C2H6O (ACETONE)? |
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Formula | C53 H79 B Ni O S4 |
Calculated formula | C53 H79 B Ni O S4 |
SMILES | [Ni]12([S](C[B](C[S]1C13CC4CC(C3)CC(C1)C4)(CSC13CC4CC(C1)CC(C3)C4)c1ccccc1)C13CC4CC(C3)CC(C1)C4)[S](C2)C12CC3CC(C2)CC(C1)C3.CC(=O)C |
Title of publication | Thioether-ligated nickel(i) complexes for the activation of dioxygenBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands. |
Authors of publication | Fujita, Koyu; Rheingold, Arnold L.; Riordan, Charles G. |
Journal of publication | Dalton Transactions |
Year of publication | 2003 |
Journal issue | 10 |
Pages of publication | 2004 |
a | 13.198 ± 0.004 Å |
b | 13.392 ± 0.004 Å |
c | 15.607 ± 0.005 Å |
α | 88.952 ± 0.007° |
β | 66.668 ± 0.006° |
γ | 80.078 ± 0.006° |
Cell volume | 2491.2 ± 1.3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1882 |
Residual factor for significantly intense reflections | 0.0901 |
Weighted residual factors for significantly intense reflections | 0.2109 |
Weighted residual factors for all reflections included in the refinement | 0.2531 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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