Information card for entry 4065240

Structure parameters

• Chemical name: 1-(2'-hydroxyphenyl)-3-ferrocenylprop-2-yn-1-one
• Formula: C19 H14 Fe O2
• Calculated formula: C19 H14 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#CC(=O)c1ccccc1O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Structural Characterization of Ferrocenyl-Substituted Aurones, Flavones, and Flavonols
• Authors of publication: Tiwari, Keshri Nath; Monserrat, Jean-Philippe; de Montigny, Fréderic; Jaouen, Gérard; Rager, Marie-Noelle; Hillard, Elizabeth
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5424
• a: 9.8786 ± 0.0006 Å
• b: 13.7386 ± 0.0007 Å
• c: 10.6891 ± 0.0006 Å
• α: 90°
• β: 95.745 ± 0.005°
• γ: 90°
• Cell volume: 1443.42 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0566
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No