Information card for entry 7039643

Structure parameters

• Common name: Complex 2a
• Chemical name: Complex 2a
• Formula: C38 H35 B N6 Ni S2
• Calculated formula: C38 H35 B N6 Ni S2
• SMILES: C1(=[S][Ni]21[n]1c(cc(C)n1[BH](n1c(cc(c3ccccc3)n1)C)n1c(cc(c3ccccc3)[n]21)C)c1ccccc1)SCc1ccccc1
• 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: 10.501 ± 0.002 Å
• b: 10.927 ± 0.003 Å
• c: 16.316 ± 0.002 Å
• α: 85.952 ± 0.003°
• β: 89.58 ± 0.003°
• γ: 62.404 ± 0.003°
• Cell volume: 1654.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No