Information card for entry 7005052

Structure parameters

• Formula: C84 H76 B2 N10 Ni2 O6
• Calculated formula: C84 H76 B2 N10 Ni2 O6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12[n](cccc2)[Ni]234([n]5c(cccc5)C[N]2(Cc2cccc[n]32)C1)ON(=[O][Ni]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1[n]3cccc1)ON(=[O]4)=O)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ligand effects on Ni(II)-catalysed alkane-hydroxylation with m-CPBA.
• Authors of publication: Nagataki, Takayuki; Ishii, Kenta; Tachi, Yoshimitsu; Itoh, Shinobu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1120 - 1128
• a: 19.523 ± 0.013 Å
• b: 15.659 ± 0.009 Å
• c: 24.697 ± 0.014 Å
• α: 90°
• β: 105.81 ± 0.02°
• γ: 90°
• Cell volume: 7265 ± 8 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No