Information card for entry 4071869

Structure parameters

• Formula: C30 H31 Br N2 O2 Pd
• Calculated formula: C30 H31 Br N2 O2 Pd
• SMILES: [Pd]12(c3c(C4OC[C@@H]([N]1=4)Cc1ccccc1)cc(cc3C1=[N]2[C@H](CO1)Cc1ccccc1)C(C)(C)C)Br
• 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: 6.6808 ± 0.0007 Å
• b: 19.625 ± 0.002 Å
• c: 20.422 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2677.5 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No