Information card for entry 4110385

Structure parameters

• Common name: [(n-Bu)4N]2 [Fe(III)(CN)5py] C5H5N
• Chemical name: bis-tetra-n-butylammonium Iron(III)pentacyanidepyridine pyridine
• Formula: C47 H82 Fe N9
• Calculated formula: C47 H82 Fe N9
• SMILES: [Fe](C#N)(C#N)(C#N)(C#N)(C#N)[n]1ccccc1.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccncc1
• Title of publication: Further Study of the Reaction of Fe2+ with CN-: Synthesis and Characterization of cis and trans[FeII,III(CN)4L2]n- Complexes
• Authors of publication: Gina M. Chiarella; Doris Y. Melgarejo; Stephen A. Koch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1416 - 1417
• a: 20.798 ± 0.002 Å
• b: 15.8938 ± 0.0016 Å
• c: 15.6801 ± 0.0016 Å
• α: 90°
• β: 92.832 ± 0.002°
• γ: 90°
• Cell volume: 5176.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No