Information card for entry 2013392

Structure parameters

• Common name: KH~2~PO~4~.HF adduct (I)
• Chemical name: potassium dihydrogenphosphate - hydrofluoric acid adduct (I)
• Formula: F H3 K O4 P
• Calculated formula: F H3 K O4 P
• SMILES: [K+].P(=O)(O)(O)[O-].F
• Title of publication: Two modifications of a KH~2~PO~4~·HF adduct
• Authors of publication: Krupková, Radmila; Fábry, Jan; Vaněk, Přemysl; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: i79 - i82
• a: 6.1903 ± 0.0001 Å
• b: 12.0733 ± 0.0002 Å
• c: 7.0741 ± 0.0001 Å
• α: 90°
• β: 115.67 ± 0.0008°
• γ: 90°
• Cell volume: 476.519 ± 0.013 ų
• Cell temperature: 250 ± 1 K
• Ambient diffraction temperature: 250 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes