Information card for entry 7005056

Structure parameters

• Formula: C29 H38 N6 Ni O7
• Calculated formula: C29 H38 N6 Ni O7
• SMILES: [Ni]123([OH]c4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cc(cc4C(C)(C)C)C(C)(C)C)(ON(=O)=O)[N]#CC.O=N(=O)[O-]
• 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: 11.123 ± 0.005 Å
• b: 12.914 ± 0.007 Å
• c: 22.138 ± 0.013 Å
• α: 96.61 ± 0.02°
• β: 92.99 ± 0.02°
• γ: 89.191 ± 0.02°
• Cell volume: 3154 ± 3 ų
• Cell temperature: 171.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No