Information card for entry 4071166

Structure parameters

• Formula: C34 H36 Br2 N4 Ni
• Calculated formula: C34 H36 Br2 N4 Ni
• SMILES: [Ni](=C1N(c2ccccc2N1Cc1ccccc1)C(C)C)(=C1N(c2ccccc2N1Cc1ccccc1)C(C)C)(Br)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: 10.993 ± 0.007 Å
• b: 10.787 ± 0.007 Å
• c: 13.442 ± 0.009 Å
• α: 90°
• β: 94.954 ± 0.015°
• γ: 90°
• Cell volume: 1588 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No