Information card for entry 7013379

Structure parameters

• Formula: C46 H74 B2 N14 Ni O2 Pd
• Calculated formula: C46 H69 B2 N14 Ni O2 Pd
• SMILES: [Pd]12([OH][Ni]34([OH]1)[n]1n(c(cc1C(=C)C)C(C)C)[BH](n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1nc(cc1C)C.N#CC.N#CC
• Title of publication: Interaction of hydroperoxopalladium complexes, (TpR)(py)Pd-OOH, with hydroxo-nickel and -cobalt complexes, [(μ-OH)(MTpR')]2 (M = Ni, Co), leading to oxidative dehydrogenation of the saturated hydrocarbyl moiety in the ancillary ligand (TpiPr2)
• Authors of publication: Kujime, Masato; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal volume: 2003
• Journal issue: 18
• Pages of publication: 3506
• a: 22.458 ± 0.003 Å
• b: 9.007 ± 0.001 Å
• c: 26.689 ± 0.004 Å
• α: 90°
• β: 94.16 ± 0.002°
• γ: 90°
• Cell volume: 5384.4 ± 1.2 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No