Information card for entry 1555886

Structure parameters

• Formula: C36 H34 Fe N2 P
• Calculated formula: C36 H34 Fe N2 P
• SMILES: c1(ccccc1)[C@H](c1ccccn1)[NH2+][C@@H](C)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]9[cH]81)[c]2(P(c1ccccc1)c1ccccc1)[cH]7[cH]36
• Title of publication: Sterically Hindered Chiral Ferrocenyl P,N,N-Ligands for Highly Diastereo-/Enantioselective Ir-Catalyzed Hydrogenation of α-Alkyl-β-ketoesters via Dynamic Kinetic Resolution.
• Authors of publication: Hou, Chuan-Jin; Hu, Xiang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5592 - 5595
• a: 10.7641 ± 0.0008 Å
• b: 11.7191 ± 0.0008 Å
• c: 11.5933 ± 0.0008 Å
• α: 90°
• β: 95.782 ± 0.001°
• γ: 90°
• Cell volume: 1455 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No