Information card for entry 1512418

Structure parameters

• Formula: C21 H22 Fe N2 O2
• Calculated formula: C21 H22 Fe N2 O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)/C=C(\NCCN)c1ccc(O)cc1
• 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: 9.1849 ± 0.0002 Å
• b: 9.72339 ± 0.00018 Å
• c: 20.6783 ± 0.0004 Å
• α: 90°
• β: 101.185 ± 0.002°
• γ: 90°
• Cell volume: 1811.67 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0645
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No