Information card for entry 4073693

Structure parameters

• Chemical name: 2-(diphenylphosphino)-1-(N-benzylcarbamoyl)ferrocene
• Formula: C30 H26 Fe N O P
• Calculated formula: C30 H26 Fe N O P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Preparation of Chiral Phosphinoferrocene Carboxamide Ligands and Their Application to Palladium-Catalyzed Asymmetric Allylic Alkylation
• Authors of publication: Lamač, Martin; Tauchman, Jiří; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 5042
• a: 9.8424 ± 0.0001 Å
• b: 10.6075 ± 0.0001 Å
• c: 23.6117 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.14 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No