Information card for entry 7012595

Structure parameters

• Chemical name: C40 H56 B Ni O S3, CH3CN
• Formula: C42 H59 B N Ni O S3
• Calculated formula: C42 H59 B N Ni O S3
• SMILES: [Ni]12([S](C[B](C[S]1C13CC4CC(C3)CC(C1)C4)(C[S]2C12CC3CC(C2)CC(C1)C3)c1ccccc1)C12CC3CC(C2)CC(C1)C3)C#[O].CC#N
• 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: 13.917 ± 0.004 Å
• b: 11.629 ± 0.003 Å
• c: 23.722 ± 0.007 Å
• α: 90°
• β: 94.156 ± 0.006°
• γ: 90°
• Cell volume: 3829.1 ± 1.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No