Information card for entry 4333691

Structure parameters

• Formula: C52 H34 F24 Fe5 N4 O18
• Calculated formula: C52 H34 F24 Fe5 N4 O18
• SMILES: c1ccc2c([n]1[Fe]13(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[O]=C(O[Fe]45([O]=C(O1)C(F)(F)F)([OH2]3)[O]=C(O[Fe]([n]1cccc3c1[nH+]c(cc3)[c]13[cH]6[cH]7[cH]8[cH]1[Fe]19%10%113678[cH]3[cH]%11[cH]%10[cH]9[cH]13)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)([O]=C(O4)C(F)(F)F)[OH2]5)C(F)(F)F)C(F)(F)F)[nH+]c(cc2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 10.8059 ± 0.001 Å
• b: 20.0299 ± 0.0019 Å
• c: 14.4707 ± 0.0014 Å
• α: 90°
• β: 103.468 ± 0.002°
• γ: 90°
• Cell volume: 3045.9 ± 0.5 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: 0.0441
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No