Information card for entry 4333689

Structure parameters

• Formula: C19 H15 F3 Fe N2 O3 S
• Calculated formula: C19 H15 F3 Fe N2 O3 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49c1nc2[nH+]cccc2cc1)[cH]1[cH]7[cH]6[cH]5[cH]81.FC(S(=O)(=O)[O-])(F)F
• Title of publication: Reactions of Acids with Naphthyridine-Functionalized Ferrocenes: Protonation and Metal Extrusion
• Authors of publication: Nabanita Sadhukhan; Mithun Sarkar; Tapas Ghatak; S. M. Wahidur Rahaman; Leonard J. Barbour; Jitendra K. Bera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1432 - 1442
• a: 17.0369 ± 0.0007 Å
• b: 11.8732 ± 0.0005 Å
• c: 20.1878 ± 0.0009 Å
• α: 90°
• β: 114.791 ± 0.001°
• γ: 90°
• Cell volume: 3707.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No