Information card for entry 1505303

Structure parameters

• Formula: C37 H36 Cl2 I2 N4 Pd
• Calculated formula: C37 H36 Cl2 I2 N4 Pd
• SMILES: [Pd]1(I)(I)=C2N(c3ccccc3N2c2ccc3CCCCc3c2c2c(N3C=1N(c1ccccc31)C)ccc1CCCCc21)C.ClCCl
• Title of publication: Axially chiral NHC-Pd(II) complexes in the oxidative kinetic resolution of secondary alcohols using molecular oxygen as a terminal oxidant.
• Authors of publication: Chen, Tao; Jiang, Jia-Jun; Xu, Qin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 865 - 868
• a: 12.8832 ± 0.0008 Å
• b: 14.0578 ± 0.0009 Å
• c: 20.2839 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3673.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No