Information card for entry 2015558

Structure parameters

• Chemical name: (Z)-1-Ferrocenyl-3-(4-hydroxyanilino)but-2-en-1-one
• Formula: C20 H19 Fe N O2
• Calculated formula: C20 H19 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C=C(Nc1ccc(O)cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: (<i>Z</i>)-1-Ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one and (<i>Z</i>)-1-ferrocenyl-3-(4-hydroxyanilino)but-2-en-1-one
• Authors of publication: Yao-Cheng Shi; Su-Hua Zhang; Hong-Jian Cheng; Wei-Ping Sun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m407 - m410
• a: 7.41 ± 0.0011 Å
• b: 14.687 ± 0.002 Å
• c: 15.5601 ± 0.0019 Å
• α: 80.37 ± 0.007°
• β: 77.677 ± 0.007°
• γ: 86.297 ± 0.008°
• Cell volume: 1630.4 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes