Information card for entry 4516216

Structure parameters

• Formula: C18 H24 Fe N2 O
• Calculated formula: C18 H24 Fe N2 O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[c]6([c]7([cH]81)CN(C)C)/C=C/C(=O)N(C)C
• Title of publication: Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid-Accelerated Enantioselective C‒H Functionalization
• Authors of publication: Gair, Joseph J.; Haines, Brandon E.; Filatov, Alexander S.; Musaev, Djamaladdin G.; Lewis, Jared C.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11386
• a: 9.6729 ± 0.001 Å
• b: 10.7575 ± 0.0011 Å
• c: 16.1377 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0276
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No