Information card for entry 2106623

Structure parameters

• Formula: F5 H12 N3 O2 W
• Calculated formula: F7 H12 N3 W
• SMILES: [W](F)(F)(F)(F)(F)F.[F-].[NH4+].[NH4+].[NH4+]
• Title of publication: Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder
• Authors of publication: Udovenko, Anatoly; Laptash, Natalia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 478 - 483
• a: 11.9635 ± 0.0007 Å
• b: 11.9635 ± 0.0007 Å
• c: 11.9635 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.28 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No