Information card for entry 7012594

Structure parameters

• Chemical name: C50 H73 B Ni S, C2H6O (ACETONE)?
• 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 ų
• 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