Information card for entry 4517163

Structure parameters

• Formula: C50 H46 Fe N2
• Calculated formula: C50 H46 Fe N2
• SMILES: c1n[c]23[c]4(c(c1)N(C)C)[cH]1[cH]5[cH]2[Fe]26783415[c]1([c]2([c]6([c]7([c]81Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• 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: 10.9661 ± 0.0008 Å
• b: 17.5243 ± 0.0012 Å
• c: 19.8084 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3806.6 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No