Information card for entry 2235377

Structure parameters

• Chemical name: 3-(3-Acetylanilino)-1-ferrocenylpropan-1-one
• Formula: C21 H21 Fe N O2
• Calculated formula: C21 H21 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)CCNc1cc(ccc1)C(=O)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 3-(3-Acetylanilino)-1-ferrocenylpropan-1-one
• Authors of publication: Novaković, Sladjana B.; Stevanović, Dragana; Divjaković, Vladimir; Bogdanović, Goran A.; Vukićević, Rastko D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m979 - m980
• a: 22.7768 ± 0.0008 Å
• b: 7.3978 ± 0.0001 Å
• c: 22.2118 ± 0.0007 Å
• α: 90°
• β: 109.642 ± 0.004°
• γ: 90°
• Cell volume: 3524.87 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes