Information card for entry 7226712

Structure parameters

• Formula: C10 H22 Cr N2 Na O12
• Calculated formula: C10 H22 Cr N2 Na O12
• SMILES: C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[Na+].C(C)[NH3+].C(C)[NH3+]
• Title of publication: Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5-x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties.
• Authors of publication: Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław; Pawlus, S.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 42
• Pages of publication: 29629 - 29640
• a: 8.1066 ± 0.0006 Å
• b: 9.3455 ± 0.0011 Å
• c: 12.1283 ± 0.0013 Å
• α: 90°
• β: 91.062 ± 0.008°
• γ: 90°
• Cell volume: 918.68 ± 0.16 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No