Information card for entry 7052922

Structure parameters

• Formula: C23 H17 Fe N3 O4
• Calculated formula: C23 H17 Fe N3 O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)Oc1cccnc1C(=O)NC(=O)c1ncccc1
• Title of publication: Electrochemical, spectroscopic, magnetic and structural studies of complexes bearing ferrocenyl ligands of N-(3-hydroxypicolinoyl)picolinamide
• Authors of publication: Gasser, Gilles; Mari, Cristina; Burkart, Michelle; Green, Stephen J.; Ribas, Joan; Stoeckli-Evans, Helen; Tucker, James H. R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1819
• a: 11.6164 ± 0.0011 Å
• b: 7.8216 ± 0.0006 Å
• c: 22.019 ± 0.0019 Å
• α: 90°
• β: 100.544 ± 0.011°
• γ: 90°
• Cell volume: 1966.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No