Information card for entry 4036891

Structure parameters

• Formula: C22 H16 Fe
• Calculated formula: C22 H16 Fe
• SMILES: [Fe]12345678([c]9%10[cH]2[cH]3[cH]1[c]4%10ccc1c9cc2c(cccc2)c1)[cH]1[cH]5[cH]7[cH]8[cH]61
• Title of publication: Pt-Catalyzed Enantioselective Cycloisomerization for the Synthesis of Planar-Chiral Ferrocene Derivatives.
• Authors of publication: Shibata, Takanori; Uno, Ninna; Sasaki, Tomoya; Kanyiva, Kyalo Stephen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6266 - 6272
• a: 10.9766 ± 0.0007 Å
• b: 6.5881 ± 0.0004 Å
• c: 10.9953 ± 0.0008 Å
• α: 90°
• β: 107.557 ± 0.002°
• γ: 90°
• Cell volume: 758.09 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No