Information card for entry 4026132

Structure parameters

• Formula: C27 H39 Cl5 O5 P2 Pd
• Calculated formula: C27 H39 Cl5 O5 P2 Pd
• SMILES: [P@@]12(CC[P@](CCOCCOCCOCCOCCOCC1)(c1ccccc1)[Pd]2(Cl)Cl)c1ccccc1.ClC(Cl)Cl
• Title of publication: Synthesis of Enantiomerically Pure P-Stereogenic Diphosphacrowns and Their Palladium Complexes
• Authors of publication: Yasuhiro Morisaki; Hiroaki Imoto; Koji Hirano; Tamio Hayashi; Yoshiki Chujo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1795 - 1803
• a: 10.9964 ± 0.0004 Å
• b: 13.7798 ± 0.0005 Å
• c: 22.3755 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3390.5 ± 0.2 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No