Information card for entry 7037687

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: 8.1176 ± 0.0001 Å
• b: 9.2906 ± 0.0001 Å
• c: 12.0776 ± 0.0001 Å
• α: 90°
• β: 91.3953 ± 0.001°
• γ: 90°
• Cell volume: 910.591 ± 0.017 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No