Information card for entry 7039645

Structure parameters

• Common name: Complex 4
• Chemical name: Complex 4
• Formula: C46 H46 B N7 Ni S2
• Calculated formula: C46 H46 B N7 Ni S2
• SMILES: C1(=[N](C)[Ni]23([n]4c(cc(C)n4[BH](n4c(C)cc(c5ccccc5)[n]24)n2c(C)cc(c4ccccc4)[n]32)c2ccccc2)S1)SCc1ccccc1.Cc1ccccc1
• 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: 12.961 ± 0.0018 Å
• b: 20.401 ± 0.003 Å
• c: 16.044 ± 0.002 Å
• α: 90°
• β: 92.244 ± 0.002°
• γ: 90°
• Cell volume: 4239.1 ± 1 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: 0.0593
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No