Information card for entry 1543577

Structure parameters

• Formula: C33 H35 Fe N P2
• Calculated formula: C33 H35 Fe N P2
• SMILES: c1(ccccc1)P(c1ccccc1P(C)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[C@H](C)N(C)C)c1ccccc1
• Title of publication: Ferrocenyl chiral bisphosphorus ligands for highly enantioselective asymmetric hydrogenation via noncovalent ion pair interaction
• Authors of publication: Chen, Caiyou; Wang, Heng; Zhang, Zhefan; Jin, Shicheng; Wen, Songwei; Ji, Jianjian; Chung, Lung Wa; Dong, Xiu-Qin; Zhang, Xumu
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 6669
• a: 10.0629 ± 0.0004 Å
• b: 10.0629 ± 0.0004 Å
• c: 28.901 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2926.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No