Information card for entry 4082559

Structure parameters

• Formula: C38 H42 Cl I2 N3 Pd
• Calculated formula: C38 H42 Cl I2 N3 Pd
• SMILES: [Pd](=C1N([C@H](c2c3c(ccc2)cccc3)C(C)(C)C)CCN1[C@@H](C(C)(C)C)c1cccc2ccccc12)(I)(I)[n]1cccc(Cl)c1
• Title of publication: Chiral PEPPSI Complexes: Synthesis, Characterization, and Application in Asymmetric Suzuki‒Miyaura Coupling Reactions
• Authors of publication: Benhamou, Laure; Besnard, Céline; Kündig, E. Peter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 260
• a: 9.1784 ± 0.0001 Å
• b: 18.4176 ± 0.0002 Å
• c: 10.7051 ± 0.0001 Å
• α: 90°
• β: 91.37 ± 0.001°
• γ: 90°
• Cell volume: 1809.12 ± 0.03 ų
• Cell temperature: 190 ± 0.14 K
• Ambient diffraction temperature: 190 ± 0.14 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: 0.0227
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No