Information card for entry 7043796

Structure parameters

• Formula: C69 H68 B2 N6 Ni
• Calculated formula: C69 H68 B2 N6 Ni
• SMILES: [Ni]123([n]4ccccc4C[N]42CC[N]1(Cc1[n]3cccc1)CCC4)([N]#CC)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.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: 11.6625 ± 0.0004 Å
• b: 13.6676 ± 0.0004 Å
• c: 35.542 ± 0.0011 Å
• α: 90°
• β: 95.268 ± 0.003°
• γ: 90°
• Cell volume: 5641.4 ± 0.3 ų
• Cell temperature: 149.9 K
• Ambient diffraction temperature: 149.9 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1458
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No