Information card for entry 2233050

Structure parameters

• Chemical name: Tetra-<i>n</i>-butylammonium tricyanido[<i>N</i>-(2-pyridylcarbonyl)pyridine-2-carboximidato]ferrate(III) dihydrate
• Formula: C31 H48 Fe N7 O4
• Calculated formula: C31 H48 Fe N7 O4
• SMILES: C(#N)[Fe]12(C#N)(C#N)[n]3ccccc3C(=O)N1C(=O)c1cccc[n]21.C(CCC)[N+](CCCC)(CCCC)CCCC.O.O
• Title of publication: Tetra-<i>n</i>-butylammonium tricyanido[<i>N</i>-(2-pyridylcarbonyl)pyridine-2-carboximidato]ferrate(III) dihydrate
• Authors of publication: Xiao, Yunyun; Shen, Xiaoping; Li, Yizhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1879
• a: 13.142 ± 0.002 Å
• b: 15.663 ± 0.003 Å
• c: 17.097 ± 0.003 Å
• α: 90°
• β: 90.48 ± 0.03°
• γ: 90°
• Cell volume: 3519.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0973
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes