Information card for entry 2239485

Structure parameters

• Chemical name: (<i>E</i>)-1-Ferrocenyl-3-(2-methoxyphenyl)prop-2-en-1-one
• Formula: C20 H18 Fe O2
• Calculated formula: C20 H18 Fe O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)/C=C/c1ccccc1OC
• Title of publication: (<i>E</i>)-1-Ferrocenyl-3-(2-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Otaño Vega, Myrna R.; Rivero, Kennett I.; Montes González, Ingrid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: m108 - m109
• a: 8.8352 ± 0.0001 Å
• b: 11.4047 ± 0.0001 Å
• c: 16.1327 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.58 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes