Information card for entry 2237511

Structure parameters

• Common name: (E)-3-(2-(2-hydroxyethoxy)ferrocenyl)-1-phenylprop-2-en-1-one
• Chemical name: (<i>E</i>)-1-Ferrocenyl-3-[2-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
• Formula: C21 H20 Fe O3
• Calculated formula: C21 H20 Fe O3
• SMILES: C(COc1ccccc1/C=C/C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)O
• Title of publication: (<i>E</i>)-1-Ferrocenyl-3-[2-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
• Authors of publication: Paramasivam, S.; Purushothaman, Santhanagopalan; Seshadri, P. R.; Raghunathan, Raghavachary
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: m144
• a: 12.5649 ± 0.001 Å
• b: 19.0531 ± 0.0014 Å
• c: 7.493 ± 0.0006 Å
• α: 90°
• β: 103.932 ± 0.003°
• γ: 90°
• Cell volume: 1741.1 ± 0.2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.096
• 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: Yes