Information card for entry 4513218

Structure parameters

• Formula: C25 H29 Fe N O
• Calculated formula: C25 H29 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[c]6([cH]51)C(=O)NC[C@]1(c2ccccc2C[C@H]1C)C(C)C
• Title of publication: Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases
• Authors of publication: Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 4300
• a: 10.843 ± 0.0004 Å
• b: 12.6988 ± 0.0004 Å
• c: 15.1797 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2090.14 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No