Information card for entry 4084037

Structure parameters

• Formula: C38 H44 Br2 N4 Ni S2
• Calculated formula: C38 H44 Br2 N4 Ni S2
• Title of publication: Nickel(II) Benzimidazolin-2-ylidene Complexes with Thioether-Functionalized Side Chains as Catalysts for Suzuki‒Miyaura Cross-Coupling
• Authors of publication: Bernhammer, Jan C.; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5845
• a: 10.682 ± 0.003 Å
• b: 18.283 ± 0.005 Å
• c: 9.48 ± 0.003 Å
• α: 90°
• β: 91.825 ± 0.006°
• γ: 90°
• Cell volume: 1850.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No