Information card for entry 4071866

Structure parameters

• Formula: C22 H31 I N2 O2 Pd
• Calculated formula: C22 H31 I N2 O2 Pd
• SMILES: I[Pd]12c3c(C4OC[C@@H]([N]1=4)C(C)C)cc(cc3C1=[N]2[C@H](CO1)C(C)C)C(C)(C)C
• 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: 6.0186 ± 0.0012 Å
• b: 32.173 ± 0.006 Å
• c: 12.237 ± 0.003 Å
• α: 90°
• β: 94.131 ± 0.009°
• γ: 90°
• Cell volume: 2363.4 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No