Information card for entry 2228632

Structure parameters

• Chemical name: (<i>Z</i>)-3-(4-Bromoanilino)-1-ferrocenylbut-2-en-1-one
• Formula: C20 H18 Br Fe N O
• Calculated formula: C20 H18 Br Fe N O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)C=C(Nc1ccc(Br)cc1)C
• Title of publication: (<i>Z</i>)-3-(4-Bromoanilino)-1-ferrocenylbut-2-en-1-one
• Authors of publication: Valdebenito, C.; Garland, M. T.; Fuentealba, M.; Klahn, A.H.; Manzur, C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1655
• a: 16.808 ± 0.002 Å
• b: 9.2589 ± 0.0013 Å
• c: 11.1133 ± 0.0015 Å
• α: 90°
• β: 93.748 ± 0.002°
• γ: 90°
• Cell volume: 1725.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes