Information card for entry 2232965

Structure parameters

• Chemical name: (<i>Z</i>)-1-ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
• Formula: C20 H19 Fe N O2
• Calculated formula: C20 H19 Fe N O2
• SMILES: c1c(cccc1NC(C)=CC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O
• Title of publication: Monoclinic form of (<i>Z</i>)-1-ferrocenyl-3-(3-hydroxyanilino)but-2-en-1-one
• Authors of publication: Zhou, Jie; Ji, Yuan-Yuan; Shi, Yao-Cheng; Shen, Wen-Bin; Yuan, Li-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1762
• a: 8.4123 ± 0.0017 Å
• b: 13.1124 ± 0.0011 Å
• c: 16.2327 ± 0.0014 Å
• α: 90°
• β: 103.931 ± 0.003°
• γ: 90°
• Cell volume: 1737.9 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1362
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes