Information card for entry 7024775

Structure parameters

• Formula: C62 H67 B2 F8 N5 Ni O4 P4
• Calculated formula: C62 H67 B2 F8 N5 Ni O4 P4
• SMILES: [Ni]1234([N]5(CP(=[O]1)(c1ccccc1)CN(CP(=[O]2)(C5)c1ccccc1)Cc1ccccc1)Cc1ccccc1)[N]1(CP(=[O]3)(c2ccccc2)CN(CP(=[O]4)(C1)c1ccccc1)Cc1ccccc1)Cc1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Reduction of oxygen catalyzed by nickel diphosphine complexes with positioned pendant amines.
• Authors of publication: Yang, Jenny Y.; Bullock, R. Morris; Dougherty, William G.; Kassel, W. Scott; Twamley, Brendan; DuBois, Daniel L.; Rakowski DuBois, M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 3001 - 3010
• a: 24.8972 ± 0.0008 Å
• b: 11.2331 ± 0.0003 Å
• c: 25.3567 ± 0.0008 Å
• α: 90°
• β: 113.371 ± 0.001°
• γ: 90°
• Cell volume: 6509.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No