Information card for entry 7038182

Structure parameters

• Formula: C35 H43 Br N2 Ni
• Calculated formula: C35 H43 Br N2 Ni
• SMILES: Br[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCCCN1c1c(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: 9.2271 ± 0.0002 Å
• b: 8.5949 ± 0.00014 Å
• c: 37.9495 ± 0.0006 Å
• α: 90°
• β: 93.5925 ± 0.0018°
• γ: 90°
• Cell volume: 3003.71 ± 0.09 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: 0.0472
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No