Information card for entry 7005054

Structure parameters

• Formula: C45 H44 B N5 Ni O3
• Calculated formula: C45 H44 B N5 Ni O3
• SMILES: [Ni]1234(ON(=[O]1)=O)[N](CCc1[n]2cccc1)(CCc1[n]3cccc1)CCc1[n]4cccc1.c1(ccccc1)[B-](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: 7.6143 ± 0.0017 Å
• b: 15.539 ± 0.005 Å
• c: 31.036 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3672.1 ± 1.9 ų
• Cell temperature: 171.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No