Information card for entry 7015781

Structure parameters

• Formula: C30 H40 Br2 N4 Ni
• Calculated formula: C30 H40 Br2 N4 Ni
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni](Br)(=C1N(C=CN1C(C)C)C(C)C)Br
• Title of publication: Controlled synthesis of nickel(II) dihalides bearing two different or identical N-heterocyclic carbene ligands and the influence of carbene ligands on their structures and catalysis.
• Authors of publication: Liu, Zhi-hong; Xu, Yan-Chao; Xie, Ling-Zhi; Sun, Hong-Mei; Shen, Qi; Zhang, Yong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4697 - 4706
• a: 11.533 ± 0.004 Å
• b: 11.533 ± 0.004 Å
• c: 22.823 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3035.7 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No