Information card for entry 2205768

Structure parameters

• Chemical name: 1-ferrocenyl-3-(2-hydroxymethylphenyl)aminobut-2-en-1-one
• Formula: C21 H21 Fe N O2
• Calculated formula: C21 H21 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C=C(Nc1ccccc1CO)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Hydrogen-bonded <i>R</i>~2~^2^(16) dimers in 1-ferrocenyl-3-(2-hydroxymethylphenyl)aminobut-2-en-1-one
• Authors of publication: Yao-Cheng Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m811 - m812
• a: 15.59 ± 0.003 Å
• b: 7.528 ± 0.0015 Å
• c: 15.755 ± 0.003 Å
• α: 90°
• β: 107.85 ± 0.03°
• γ: 90°
• Cell volume: 1760 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes