Information card for entry 4333694

Structure parameters

• Formula: C27 H19 F3 Fe N4 O3 S
• Calculated formula: C27 H19 F3 Fe N4 O3 S
• SMILES: [Fe]12345678([c]9([cH]6[cH]8[cH]1[cH]39)c1ccc3c(n1)[nH+]ccc3)[cH]1[c]7([cH]2[cH]5[cH]41)c1ccc2c(n1)nccc2.S(=O)(=O)([O-])C(F)(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: 9.0818 ± 0.001 Å
• b: 11.8202 ± 0.0014 Å
• c: 12.41 ± 0.0014 Å
• α: 117.74 ± 0.002°
• β: 98.255 ± 0.002°
• γ: 93.425 ± 0.002°
• Cell volume: 1154.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No