Information card for entry 4071162

Structure parameters

• Formula: C42 H36 Br2 N4 Ni
• Calculated formula: C42 H36 Br2 N4 Ni
• SMILES: C1(N(c2ccccc2N1Cc1ccccc1)Cc1ccccc1)=[Ni](Br)(=C1N(c2ccccc2N1Cc1ccccc1)Cc1ccccc1)Br
• Title of publication: Anagostic Interactions and Catalytic Activities of Sterically Bulky Benzannulated N-Heterocyclic Carbene Complexes of Nickel(II)
• Authors of publication: Huynh, Han Vinh; Wong, Ling Rong; Ng, Pearly Shuyi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 2231
• a: 5.8346 ± 0.0004 Å
• b: 18.133 ± 0.0011 Å
• c: 16.3959 ± 0.001 Å
• α: 90°
• β: 91.495 ± 0.002°
• γ: 90°
• Cell volume: 1734.08 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No