Information card for entry 4333690

Structure parameters

• Formula: C40 H32 F6 Fe3 N4 O6
• Calculated formula: C40 H32 F6 Fe3 N4 O6
• SMILES: c1c2c(nc(cc2)[c]23[cH]4[cH]5[cH]6[Fe]789%10245([cH]2[cH]7[cH]8[cH]%10[cH]92)[cH]36)[n]([Fe]([OH2])(OC(=O)C(F)(F)F)([n]2cccc3c2nc(cc3)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]9[cH]83)([OH2])OC(=O)C(F)(F)F)cc1
• 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: 10.8588 ± 0.0008 Å
• b: 9.2461 ± 0.0007 Å
• c: 18.2394 ± 0.0014 Å
• α: 90°
• β: 95.485 ± 0.001°
• γ: 90°
• Cell volume: 1822.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No