Information card for entry 7039647

Structure parameters

• Common name: Complex 3
• Chemical name: Complex 3
• Formula: C39 H38 B N7 Ni
• Calculated formula: C39 H38 B N7 Ni
• SMILES: C[N]1=C(Cc2ccccc2)[Ni]21[n]1c(cc(C)n1[BH](n1c(C)cc(c3ccccc3)[n]21)n1c(C)cc(c2ccccc2)n1)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: 11.0031 ± 0.001 Å
• b: 22.283 ± 0.002 Å
• c: 28.239 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6923.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No