Information card for entry 2219672

Structure parameters

• Chemical name: (<i>E</i>)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one
• Formula: C19 H15 Fe N O3
• Calculated formula: C19 H15 Fe N O3
• SMILES: [Fe]12345678([c]9(C(=O)/C=C/c%10cccc(N(=O)=O)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: (<i>E</i>)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Liu, Yong-Hong; Ye, Jun; Liu, Xiao-Lan; Liu, Wen-Long; Shi, Yao-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1241
• a: 5.8691 ± 0.0007 Å
• b: 10.8636 ± 0.0012 Å
• c: 12.6193 ± 0.0014 Å
• α: 77.038 ± 0.002°
• β: 81.562 ± 0.002°
• γ: 83.565 ± 0.002°
• Cell volume: 772.99 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0467
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes