Information card for entry 1557490

Structure parameters

• Formula: C10 H22 Cr K N2 O12
• Calculated formula: C10 H22 Cr K N2 O12
• SMILES: C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[K+].[NH3+]CC.C(C)[NH3+]
• Title of publication: Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites
• Authors of publication: Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 8.0498 ± 0.0006 Å
• b: 9.9049 ± 0.0008 Å
• c: 12.4534 ± 0.0006 Å
• α: 90°
• β: 90.098 ± 0.006°
• γ: 90°
• Cell volume: 992.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.41115 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No