Information card for entry 2207103

Structure parameters

• Chemical name: Ethyl 2-[1-(ferrocenylcarbonyl)prop-1-en-2-ylamino]-3-hydroxypropionate dichloromethane solvate
• Formula: C20 H25 Cl2 Fe N O4
• Calculated formula: C20 H25 Cl2 Fe N O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C=C(NC(C(=O)OCC)CO)C)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
• Title of publication: Ethyl 2-[1-(ferrocenylcarbonyl)prop-1-en-2-ylamino]-3-hydroxypropionate dichloromethane solvate
• Authors of publication: Yao-Cheng Shi; Chun-Xia Sui; Hua-Mei Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1900 - m1901
• a: 10.836 ± 0.003 Å
• b: 22.2556 ± 0.0015 Å
• c: 10.023 ± 0.002 Å
• α: 90°
• β: 114.11 ± 0.03°
• γ: 90°
• Cell volume: 2206.3 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.129
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No