Information card for entry 4515506

Structure parameters

• Formula: C24 H20 Fe2
• Calculated formula: C24 H20 Fe2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)C#CC(=C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes
• Authors of publication: Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 810
• a: 11.736 ± 0.002 Å
• b: 10.478 ± 0.002 Å
• c: 14.979 ± 0.003 Å
• α: 90°
• β: 102.775 ± 0.01°
• γ: 90°
• Cell volume: 1796.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No