Information card for entry 1517197

Structure parameters

• Formula: C47.5 H40 Cl2 O7.5 P2
• Calculated formula: C47.5 H44 Cl2 O7.5 P2
• SMILES: P(=O)(c1ccc2O[C@H](C)C[C@H](Oc2c1c1c(P(=O)(c2ccccc2)c2ccccc2)ccc2O[C@@H](C[C@H](Oc12)C)C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl.OC.O
• Title of publication: Synthesis of novel diastereomeric diphosphine ligands and their applications in asymmetric hydrogenation reactions.
• Authors of publication: Qiu, Liqin; Qi, Jianying; Pai, Cheng-Chao; Chan, Shusun; Zhou, Zhongyuan; Choi, Michael C. K.; Chan, Albert S. C.
• Journal of publication: Organic letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 26
• Pages of publication: 4599 - 4602
• a: 13.973 ± 0.0015 Å
• b: 16.4623 ± 0.0017 Å
• c: 22.216 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5110.3 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1439
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No