Information card for entry 1504041

Structure parameters

• Formula: C41 H40 Fe N2 O P2
• Calculated formula: C41 H38 Fe N2 O P2
• SMILES: [Fe]12345678([c]9(P(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)[C@H](n1ccnc1P(c1ccccc1)c1ccccc1)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.O
• Title of publication: Enantioselective Rh-catalyzed hydrogenation of 3-aryl-2-phosphonomethylpropenoates by a new class of chiral ferrocenyl diphosphine ligands.
• Authors of publication: Wang, Dao-Yong; Hu, Xiang-Ping; Hou, Chuan-Jin; Deng, Jun; Yu, Sai-Bo; Duan, Zheng-Chao; Huang, Jia-Di; Zheng, Zhuo
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3226 - 3229
• a: 9.7307 ± 0.0006 Å
• b: 10.9784 ± 0.0006 Å
• c: 33.3226 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No