Information card for entry 4513215

Structure parameters

• Formula: C32 H28 B Fe P
• Calculated formula: C32 H28 B Fe P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[P]1(Cc2c(c3c(C1)ccc1c3cccc1)c1c(cccc1)cc2)[BH3])[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.8373 ± 0.0003 Å
• b: 11.1807 ± 0.0003 Å
• c: 28.7574 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.91 ± 0.14 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: 0.0316
• Weighted residual factors for all reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0497
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No