Information card for entry 7039646

Structure parameters

• Common name: Complex 5a
• Chemical name: Complex 5a
• Formula: C46 H54 B N7 Ni O
• Calculated formula: C46 H54 B N7 Ni O
• SMILES: C1(=[N](C(C)(C)C)[Ni]21[n]1c(cc(C)n1[BH](n1c(C)cc(c3ccccc3)[n]21)n1c(C)cc(c2ccccc2)n1)c1ccccc1)Cc1ccccc1.CCOCC
• 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: 16.2356 ± 0.0014 Å
• b: 10.7693 ± 0.001 Å
• c: 24.309 ± 0.002 Å
• α: 90°
• β: 91.729 ± 0.004°
• γ: 90°
• Cell volume: 4248.4 ± 0.6 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: 0.0367
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No