Information card for entry 7223933

Structure parameters

• Formula: C20 H14 Fe N3 O10
• Calculated formula: C20 H14 Fe N3 O10
• SMILES: [Fe]1234(OC(=O)c5cccc(C(=O)O2)[n]45)OC(=O)c2cccc(C(=O)O1)[n]32.c1c(C)cc[nH+]c1.O.O
• Title of publication: Isolation of proton transfer complexes containing 4‒picolinium as cation and pyridine‒2,6‒dicarboxylate complex as anion: Crystallographic and spectral investigations, antioxidant activities and molecular docking studies
• Authors of publication: Ansari, Istikhar A.; Sama, Farasha; Shahid, M.; Uddin, Rahis; Arif, Rizwan; Khalid, Mohd; Siddiqi, Zafar A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 15.0469 ± 0.0003 Å
• b: 9.2868 ± 0.0002 Å
• c: 15.5703 ± 0.0004 Å
• α: 90°
• β: 94.011 ± 0.001°
• γ: 90°
• Cell volume: 2170.43 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No