Information card for entry 7038181

Structure parameters

• Formula: C61 H74 Br2 N4 Ni2
• Calculated formula: C61 H74 Br2 N4 Ni2
• SMILES: Br[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C
• Title of publication: Half-sandwich nickel complexes with ring-expanded NHC ligands - synthesis, structure and catalytic activity in Kumada-Tamao-Corriu coupling.
• Authors of publication: Banach, Ł; Guńka, P A; Buchowicz, W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8688 - 8692
• a: 17.1568 ± 0.0003 Å
• b: 16.1673 ± 0.0003 Å
• c: 39.3558 ± 0.0007 Å
• α: 90°
• β: 99.8057 ± 0.0016°
• γ: 90°
• Cell volume: 10757 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No