Information card for entry 7039640

Structure parameters

• Common name: Complex 6
• Chemical name: Complex 6
• Formula: C31 H28 B N6 Ni O
• Calculated formula: C31 H28 B N6 Ni O
• SMILES: C(#[O])[Ni]12[n]3c(cc(C)n3[BH](n3c(C)cc(c4ccccc4)[n]13)n1c(C)cc(c3ccccc3)[n]21)c1ccccc1
• Title of publication: Activation of heteroallenes by coordinatively unsaturated nickel(ii) alkyl complexes supported by the hydrotris(3-phenyl-5-methyl)pyrazolyl borate (Tp(Ph,Me)) ligand.
• Authors of publication: Abubekerov, Mark; Eymann, Léonard Y M; Gianetti, Thomas L.; Arnold, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14581 - 14590
• a: 11.481 ± 0.005 Å
• b: 15.958 ± 0.005 Å
• c: 15.833 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.343 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2853.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No