Information card for entry 7037688

Structure parameters

• Formula: C10 H22 Fe N2 Na O12
• Calculated formula: C10 H22 Fe N2 Na O12
• SMILES: C(=O)O[Fe](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[Na+].C(C)[NH3+].C(C)[NH3+]
• Title of publication: Experimental and theoretical studies of structural phase transition in a novel polar perovskite-like [C2H5NH3][Na0.5Fe0.5(HCOO)3] formate.
• Authors of publication: Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Stroppa, Alessandro; Di Sante, Domenico; Perez-Mato, Juan Manuel; Macalik, Lucyna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2574 - 2583
• a: 8.1102 ± 0.0002 Å
• b: 9.3794 ± 0.0004 Å
• c: 12.1341 ± 0.0004 Å
• α: 90°
• β: 91.125 ± 0.003°
• γ: 90°
• Cell volume: 922.85 ± 0.05 ų
• Cell temperature: 377 ± 2 K
• Ambient diffraction temperature: 377 ± 2 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No