Information card for entry 4110387

Structure parameters

• Common name: [Et4N]2[Fe(II)(CN)4py2] H2O
• Chemical name: bistetraethylammonium cis-iron(II)tetracyanidedbispyridine
• Formula: C30 H52 Fe N8 O
• Calculated formula: C30 H51 Fe N8 O
• SMILES: [Fe](C#N)(C#N)(C#N)(C#N)([n]1ccccc1)[n]1ccccc1.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 16.4424 ± 0.0018 Å
• b: 11.3252 ± 0.0013 Å
• c: 18.481 ± 0.002 Å
• α: 90°
• β: 106.168 ± 0.002°
• γ: 90°
• Cell volume: 3305.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No