Information card for entry 4086237

Structure parameters

• Formula: C21 H20 F Fe N O
• Calculated formula: C21 H20 F Fe N O
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]49C(=O)c1c(F)ccnc%101)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Pd-Catalyzed Highly Enantioselective Synthesis of Planar Chiral Ferrocenylpyridine Derivatives
• Authors of publication: Gao, De-Wei; Zheng, Chao; Gu, Qing; You, Shu-Li
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4618
• a: 7.7804 ± 0.0009 Å
• b: 13.8228 ± 0.0015 Å
• c: 16.0974 ± 0.0017 Å
• α: 90°
• β: 92.043 ± 0.002°
• γ: 90°
• Cell volume: 1730.1 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No