Information card for entry 7012593

Structure parameters

• Chemical name: C42 H65 B Ni O P S3, C4H8O, 0.5C5H12
• Formula: C48.5 H79 B Ni O P S3
• Calculated formula: C48.5 H78.5 B Ni O P S3
• 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: 15.0616 ± 0.0018 Å
• b: 19.58 ± 0.002 Å
• c: 15.6526 ± 0.0019 Å
• α: 90°
• β: 93.736 ± 0.002°
• γ: 90°
• Cell volume: 4606.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No