Information card for entry 2237730

Structure parameters

• Chemical name: Dipotassium hydrogen carbonate fluoride monohydrate
• Formula: C H3 F K2 O4
• Calculated formula: C H3 F K2 O4
• SMILES: C(=O)([O-])O.[F-].[K+].[K+].O
• Title of publication: Dipotassium hydrogencarbonate fluoride monohydrate
• Authors of publication: Kahlenberg, Volker; Schwaier, Timo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: i20
• a: 5.4228 ± 0.0004 Å
• b: 7.1572 ± 0.0006 Å
• c: 7.4539 ± 0.0007 Å
• α: 90°
• β: 105.121 ± 0.009°
• γ: 90°
• Cell volume: 279.28 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes