Information card for entry 4026129

Structure parameters

• Formula: C22 H36 B2 O3 P2
• Calculated formula: C22 H36 B2 O3 P2
• SMILES: [P@]1(CC[P@@](CCOCCOCCOCC1)([BH3])c1ccccc1)([BH3])c1ccccc1
• 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: 7.0876 ± 0.0004 Å
• b: 16.0787 ± 0.0009 Å
• c: 21.6431 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2466.4 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1212
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No