Information card for entry 4068152

Structure parameters

• Formula: C51 H64 Br4 Cl2 N6 Ni2
• Calculated formula: C51 H64 Br4 Cl2 N6 Ni2
• SMILES: C12N(C=CN1C(C(C)(C)C)=[N](c1c(cccc1C)C)[Ni]=2(Br)Br)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of Nickel(II) Complexes with Imino-N-heterocyclic Carbene Heteroditopic Ligands
• Authors of publication: Badaj, Anna C.; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1103
• a: 8.4551 ± 0.0002 Å
• b: 16.1489 ± 0.0005 Å
• c: 21.189 ± 0.0006 Å
• α: 85.895 ± 0.001°
• β: 78.833 ± 0.002°
• γ: 76.173 ± 0.002°
• Cell volume: 2755.16 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No