Information card for entry 2226641

Structure parameters

• Chemical name: (<i>E</i>)-3-Ferrocenyl-1-(2-hydroxyphenyl)-prop-2-en-1-one
• Formula: C19 H16 Fe O2
• Calculated formula: C19 H16 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)/C=C/C(=O)c1c(cccc1)O
• Title of publication: (<i>E</i>)-3-Ferrocenyl-1-(2-hydroxyphenyl)-prop-2-en-1-one
• Authors of publication: Valdebenito, C.; Garland, M. T.; Fuentealba, M.; Escobar, C. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m838
• a: 10.8264 ± 0.0012 Å
• b: 12.0358 ± 0.0013 Å
• c: 11.815 ± 0.0013 Å
• α: 90°
• β: 103.839 ± 0.002°
• γ: 90°
• Cell volume: 1494.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes