Information card for entry 4028057

Structure parameters

• Formula: C28 H56 B2 O6 P2
• Calculated formula: C28 H56 B2 O6 P2
• SMILES: [P@]1(CC[P@@](CCOCCOCCOc2ccccc2OCCOCCOCC1)(C(C)(C)C)[BH3])(C(C)(C)C)[BH3]
• Title of publication: Synthesis of Enantiopure P-Stereogenic Diphosphacrowns using P-Stereogenic Secondary Phosphines
• Authors of publication: Yasuhiro Morisaki; Ryosuke Kato; Yoshiki Chujo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2769 - 2774
• a: 10.5555 ± 0.0006 Å
• b: 16.2892 ± 0.0009 Å
• c: 19.6227 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3373.9 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No