Information card for entry 1512224

Structure parameters

• Formula: C45 H38 F6 Fe N2 O P2 S
• Calculated formula: C45 H38 F6 Fe N2 O P2 S
• SMILES: [Fe]12345678([c]9([c]1(P(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)[C@H](NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.O
• Title of publication: A Novel Chiral Bisphosphine-Thiourea Ligand for Asymmetric Hydrogenation of β,β-Disubstituted Nitroalkenes.
• Authors of publication: Zhao, Qingyang; Li, Shengkun; Huang, Kexuan; Wang, Rui; Zhang, Xumu
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 4014 - 4017
• a: 14.9276 ± 0.0008 Å
• b: 7.5419 ± 0.0004 Å
• c: 18.8462 ± 0.001 Å
• α: 90°
• β: 108.512 ± 0.001°
• γ: 90°
• Cell volume: 2011.97 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No