Information card for entry 7043795

Structure parameters

• Formula: C63 H64 B2 N6 Ni
• Calculated formula: C63 H64 B2 N6 Ni
• SMILES: [Ni]123[n]4c(n(C)cc4)C[N]41CC[N]2(CCC4)Cc1[n]3ccn1C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Novel nickel(ii) complexes of sterically modified linear N4 ligands: effect of ligand stereoelectronic factors and solvent of coordination on nickel(ii) spin-state and catalytic alkane hydroxylation.
• Authors of publication: Sankaralingam, Muniyandi; Vadivelu, Prabha; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 16.555 ± 0.0007 Å
• b: 12.0464 ± 0.0004 Å
• c: 27.2008 ± 0.0013 Å
• α: 90°
• β: 106.496 ± 0.005°
• γ: 90°
• Cell volume: 5201.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No