Information card for entry 7005059

Structure parameters

• Formula: C23 H27 N3 Ni O5
• Calculated formula: C23 H27 N3 Ni O5
• SMILES: [Ni]12(OC(=O)C)(OC(=O)C)([OH2])[N](Cc3ccccc3)(Cc3[n]1cccc3)Cc1[n]2cccc1
• 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: 12.217 ± 0.007 Å
• b: 12.711 ± 0.006 Å
• c: 14.359 ± 0.009 Å
• α: 90°
• β: 92.65 ± 0.02°
• γ: 90°
• Cell volume: 2227 ± 2 ų
• Cell temperature: 171.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No