Information card for entry 2233398

Structure parameters

• Chemical name: 1-Ferrocenyl-3-(3-fluoroanilino)propan-1-one
• Formula: C19 H18 F Fe N O
• Calculated formula: C19 H18 F Fe N O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)CCNc1cccc(F)c1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 1-Ferrocenyl-3-(3-fluoroanilino)propan-1-one
• Authors of publication: Leka, Zorica; Novaković, Sladjana B.; Pejović, Anka; Bogdanović, Goran A.; Vukićević, Rastko D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m231
• a: 7.6602 ± 0.0004 Å
• b: 9.6438 ± 0.0004 Å
• c: 12.0626 ± 0.0006 Å
• α: 86.548 ± 0.004°
• β: 73.59 ± 0.004°
• γ: 69.138 ± 0.004°
• Cell volume: 797.95 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes