Information card for entry 2208890

Structure parameters

• Chemical name: (E)-3-Ferroceneyl-1-(4-tolylphenyl)prop-2-en-1-one
• Formula: C26 H22 Fe O
• Calculated formula: C26 H22 Fe O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/C(=O)c1ccc(cc1)c1ccc(cc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: (<i>E</i>)-3-Ferrocenyl-1-(4-tolylphenyl)prop-2-en-1-one
• Authors of publication: Teng, Ming-Yu; Mao, Xin-Biao; Song, Qing-Bao; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m968 - m970
• a: 11.14 ± 0.003 Å
• b: 7.518 ± 0.002 Å
• c: 24.123 ± 0.006 Å
• α: 90°
• β: 102.207 ± 0.009°
• γ: 90°
• Cell volume: 1974.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes