Information card for entry 7017506

Structure parameters

• Formula: C42 H40 Br2 N8 Ni
• Calculated formula: C42 H40 Br2 N8 Ni
• SMILES: C1N(Cc2ccccc2)C2=[Ni]3(=C4N(C=CN4CN4C=CN(C=34)Cc3ccccc3)Cc3ccccc3)=C3N(CN2C=1)C=CN3Cc1ccccc1.[Br-].[Br-]
• Title of publication: Bis-diimidazolylidine complexes of nickel: investigations into nickel catalyzed coupling reactions.
• Authors of publication: Paulose, Tressia A. P.; Wu, Shih-Chang; Olson, Jeremy A.; Chau, Tony; Theaker, Nikki; Hassler, Matt; Quail, J. Wilson; Foley, Stephen R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 251 - 260
• a: 9.8058 ± 0.0003 Å
• b: 10.625 ± 0.0004 Å
• c: 11.212 ± 0.0005 Å
• α: 63.075 ± 0.002°
• β: 67.743 ± 0.002°
• γ: 71.563 ± 0.002°
• Cell volume: 948.97 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No