Information card for entry 4071871

Structure parameters

• Formula: C24 H19 Br N2 Ni O2
• Calculated formula: C24 H19 Br N2 Ni O2
• SMILES: c12[Ni]3(Br)[N]4=C(c1cccc2C1=[N]3[C@@H](CO1)c1ccccc1)OC[C@H]4c1ccccc1
• Title of publication: Chiral Nickel(II) and Palladium(II) NCN-Pincer Complexes Based on Substituted Benzene: Synthesis, Structure, and Lewis Acidity
• Authors of publication: Bugarin, Alejandro; Connell, Brian T.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4357
• a: 13.167 ± 0.0009 Å
• b: 5.8235 ± 0.0004 Å
• c: 13.0951 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.11 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No