Information card for entry 4333693

Structure parameters

• Formula: C48 H32 Cl2 Fe4 N10 O14
• Calculated formula: C48 H32 Cl2 Fe4 N10 O14
• SMILES: c1ccc2c3[n]1[Fe]14([n]3c([c]35[cH]6[cH]7[Fe]89%10%11%1236([cH]3[cH]%10[cH]%12[cH]%11[cH]83)[cH]7[cH]59)cc2)([O]=N(c2c(O1)c(N(=O)=O)cc(c2)N(=O)=O)=O)[Cl][Fe]12([n]3cccc5c3[n]1c(cc5)[c]13[cH]5[cH]6[cH]7[cH]1[Fe]189%103567[cH]3[cH]1[cH]8[cH]9[cH]%103)([O]=N(=O)c1c(O2)c(N(=O)=O)cc(N(=O)=O)c1)[Cl]4
• 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: 10.06 ± 0.001 Å
• b: 10.2769 ± 0.0011 Å
• c: 12.5815 ± 0.0013 Å
• α: 98.906 ± 0.002°
• β: 106.418 ± 0.002°
• γ: 101.995 ± 0.002°
• Cell volume: 1188.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No