Information card for entry 2226350

Structure parameters

• Chemical name: Bis(propane-1,3-diaminium) hexafluoridoferrate(III) fluoride trihydrate
• Formula: C6 H30 F7 Fe N4 O3
• Calculated formula: C6 H30 F7 Fe N4 O3
• SMILES: [Fe](F)(F)(F)([F-])([F-])[F-].[F-].C(CC[NH3+])[NH3+].C(CC[NH3+])[NH3+].O.O.O
• Title of publication: Bis(propane-1,3-diaminium) hexafluoridoferrate(III) fluoride trihydrate
• Authors of publication: Zouaghi, Aymen; BenAli, Amor; Maisonneuve, Vincent; Leblanc, Marc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m702 - m703
• a: 9.844 ± 0.001 Å
• b: 9.847 ± 0.001 Å
• c: 10.774 ± 0.0008 Å
• α: 106.959 ± 0.007°
• β: 95.379 ± 0.006°
• γ: 118.914 ± 0.009°
• Cell volume: 839.35 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes