Information card for entry 4517162

Structure parameters

• Formula: C53 H44 Cl Fe N O3 S
• Calculated formula: C53 H44 Cl Fe N O3 S
• SMILES: C1(=O)C=CN([c]23[c]41[cH]1[cH]5[cH]2[Fe]26783415[c]1([c]8([c]7([c]6([c]21c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl.CCCCC
• Title of publication: Versatile and Enantioselective Preparation of Planar-Chiral Metallocene-Fused 4-Dialkylaminopyridines and Their Application in Asymmetric Organocatalysis
• Authors of publication: Yoshida, Kazuhiro; Liu, Qiang; Yasue, Risa; Wada, Shiro; Kimura, Ryosuke; Konishi, Takuma; Ogasawara, Masamichi
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 292
• a: 12.2076 ± 0.0007 Å
• b: 12.7468 ± 0.0007 Å
• c: 16.7154 ± 0.0009 Å
• α: 75.2715 ± 0.0007°
• β: 69.3507 ± 0.0007°
• γ: 63.0204 ± 0.0006°
• Cell volume: 2155.2 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No