Information card for entry 2015557

Structure parameters

• Chemical name: (Z)-1-Ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
• Formula: C20 H19 Fe N O2
• Calculated formula: C20 H19 Fe N O2
• SMILES: [Fe]12345678([c]9(C(=O)C=C(Nc%10cc(O)ccc%10)C)[cH]1[cH]3[cH]7[cH]29)[cH]1[cH]8[cH]5[cH]6[cH]41
• 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: 9.768 ± 0.002 Å
• b: 10.804 ± 0.002 Å
• c: 16.244 ± 0.003 Å
• α: 91.39 ± 0.03°
• β: 97.05 ± 0.03°
• γ: 99.22 ± 0.03°
• Cell volume: 1677.7 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1228
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes