Information card for entry 4071868

Structure parameters

• Formula: C22 H31 I N2 O2
• Calculated formula: C22 H31 I N2 O2
• SMILES: Ic1c(cc(cc1C1=N[C@H](CO1)C(C)C)C(C)(C)C)C1=N[C@H](CO1)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: 9.478 ± 0.006 Å
• b: 21.389 ± 0.013 Å
• c: 11.315 ± 0.007 Å
• α: 90°
• β: 95.246 ± 0.008°
• γ: 90°
• Cell volume: 2284 ± 2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No