Information card for entry 7005060

Structure parameters

• Formula: C50 H54 B N3 Ni O4
• Calculated formula: C50 H54 B N3 Ni O4
• SMILES: [Ni]123([O]=C(O1)C)([OH2])[N](Cc1ccccc1)(CCc1[n]2cccc1)CCc1[n]3cccc1.O=C(C)C.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: 12.478 ± 0.008 Å
• b: 14.135 ± 0.008 Å
• c: 14.821 ± 0.008 Å
• α: 62.383 ± 0.015°
• β: 82.53 ± 0.02°
• γ: 70.83 ± 0.02°
• Cell volume: 2187 ± 2 ų
• Cell temperature: 171.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No