Information card for entry 1512417

Structure parameters

• Formula: C19 H16 Fe O3
• Calculated formula: C19 H16 Fe O3
• SMILES: [Fe]12345678([cH]9[cH]6[c]1(C(=O)/C=C(O)/c1ccc(O)cc1)[cH]3[cH]29)[cH]1[cH]7[cH]4[cH]5[cH]81
• Title of publication: Stepwise construction of a 4-hydroxyphenyl functionalized O,N,N-tridentate ferrocene-containing enaminone: Spectral, analytical and structural studies
• Authors of publication: Salvador Celedona; Mauricio Fuentealbab; Thierry Roisnelc; Jean-Rene Hamonc; David Carrilloa; Carolina Manzura
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 184 - 189
• a: 9.7943 ± 0.0006 Å
• b: 17.285 ± 0.0016 Å
• c: 17.4952 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2961.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No