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Information card for entry 7037687
Preview
Coordinates | 7037687.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H22 Fe N2 Na O12 |
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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 Å3 |
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 |
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