Information card for entry 2208720

Structure parameters

• Chemical name: Tetrakis(diethylenetriammonium) tris(hexacyanoferrate(II)) octahydrate
• Formula: C34 H80 Fe3 N30 O8
• Calculated formula: C34 H80 Fe3 N30 O8
• SMILES: C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+].C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+]
• Title of publication: Tetrakis(diethylenetriammonium) tris[hexacyanoferrate(II)] octahydrate
• Authors of publication: Li, Yu-Guang; Zhu, Hai-Liang; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m760 - m762
• a: 9.4971 ± 0.0016 Å
• b: 9.6841 ± 0.0016 Å
• c: 16.098 ± 0.003 Å
• α: 106.158 ± 0.002°
• β: 102.418 ± 0.002°
• γ: 90.951 ± 0.002°
• Cell volume: 1384.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes