Information card for entry 1557273

Structure parameters

• Common name: 1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one
• Formula: C19 H15 Fe N O3
• Calculated formula: C19 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)/C=C/c1ccc(N(=O)=O)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal Structure of 1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one, C19H15FeNO3
• Authors of publication: Lindeman, Sergey V.; Bozak, Richard E.; Hicks, Ronald J.; Husebye, Steinar
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 966 - 968
• a: 5.878 ± 0.003 Å
• b: 10.507 ± 0.008 Å
• c: 12.633 ± 0.008 Å
• α: 77.57 ± 0.06°
• β: 88.91 ± 0.05°
• γ: 82.71 ± 0.05°
• Cell volume: 755.7 ± 0.9 ų
• Ambient diffraction temperature: 103 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: 0.0882
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No