Information card for entry 1506417

Structure parameters

• Formula: C20 H16 Fe
• Calculated formula: C20 H16 Fe
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C=CC=C([c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1
• Title of publication: Synthesis and Ring-Opening Metathesis Polymerization of Aryl-Substituted 1,1‘-(1,3-Butadienylene)ferrocenes
• Authors of publication: Heo, Richard W.; Park, Joon-Seo; Lee, T. Randall
• Journal of publication: Macromolecules
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 2564
• a: 8.968 ± 0.001 Å
• b: 5.734 ± 0.001 Å
• c: 28.003 ± 0.003 Å
• α: 90°
• β: 91.61 ± 0.01°
• γ: 90°
• Cell volume: 1439.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No