Information card for entry 4087907

Structure parameters

• Formula: C45 H57 Cl N O P Pd
• Calculated formula: C45 H57 Cl N O P Pd
• SMILES: [Pd]1(Cl)([P](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)(c2ccccc2)c2ccccc2)[N]([C@@H](c2c1cc1ccccc1c2)C)(C(C)C)C.c1(ccccc1)C
• Title of publication: Determination of the Absolute Configuration of CN-Palladacycles by 31P{1H} NMR Spectroscopy Using (1R,2S,5R)-Menthyloxydiphenylphosphine as the Chiral Derivatizing Agent: Efficient Chirality Transfer in Phosphinite Adducts
• Authors of publication: Gorunova, Olga N.; Novitskiy, Ivan M.; Grishin, Yuri K.; Gloriozov, Igor P.; Roznyatovsky, Vitaly A.; Khrustalev, Victor N.; Kochetkov, Konstantin A.; Dunina, Valery V.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 75
• a: 10.5266 ± 0.0006 Å
• b: 15.0302 ± 0.0009 Å
• c: 25.5812 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4047.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No