Information card for entry 4071167

Structure parameters

• Formula: C60 H58 Br2 N6 Ni O2
• Calculated formula: C60 H58 Br2 N6 Ni O2
• SMILES: C1(N(c2ccccc2N1C(c1ccccc1)c1ccccc1)Cc1ccccc1)=[Ni](Br)(=C1N(c2ccccc2N1C(c1ccccc1)c1ccccc1)Cc1ccccc1)Br.C(=O)N(C)C.C(=O)N(C)C
• 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: 10.5341 ± 0.0005 Å
• b: 17.8161 ± 0.0008 Å
• c: 14.2407 ± 0.0007 Å
• α: 90°
• β: 94.987 ± 0.001°
• γ: 90°
• Cell volume: 2662.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No