Information card for entry 7005057

Structure parameters

• Formula: C31 H41 N3 Ni O3
• Calculated formula: C31 H41 N3 Ni O3
• SMILES: [Ni]1234(Oc5c(C[N]2(CCc2[n]3cccc2)CCc2[n]4cccc2)cc(cc5C(C)(C)C)C(C)(C)C)[O]=C(O1)C
• 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: 11.556 ± 0.003 Å
• b: 21.132 ± 0.008 Å
• c: 24.131 ± 0.011 Å
• α: 90°
• β: 92.054 ± 0.017°
• γ: 90°
• Cell volume: 5889 ± 4 ų
• Cell temperature: 171.1 K
• Number of distinct elements: 5
• 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: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.0399
• 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