Information card for entry 2207025

Structure parameters

• Chemical name: (Z)-1-Ferrocenyl-3-hydroxyl-3-[(2-pyridyl)]prop-2-en-1-one
• Formula: C18 H15 Fe N O2
• Calculated formula: C18 H15 Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[c]6([cH]51)C(=O)/C=C(/O)c1ncccc1
• Title of publication: (<i>Z</i>)-1-Ferrocenyl-3-hydroxy-3-(2-pyridyl)prop-2-en-1-one
• Authors of publication: Yao-Cheng Shi; Hong-Jian Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2139 - m2141
• a: 10.547 ± 0.002 Å
• b: 12.804 ± 0.003 Å
• c: 11.195 ± 0.002 Å
• α: 90°
• β: 104.08 ± 0.03°
• γ: 90°
• Cell volume: 1466.4 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes