Information card for entry 2220163

Structure parameters

• Chemical name: Oxonium ammonio(cyclopropyl)methylenebis(hydrogenphosphonate) monohydrate
• Formula: C4 H15 N O8 P2
• Calculated formula: C4 H15 N O8 P2
• SMILES: P(=O)(C(P(=O)(O)O)(C1CC1)[NH3+])([O-])O.O.O
• Title of publication: Oxonium ammonio(cyclopropyl)methylenebis(hydrogenphosphonate) monohydrate
• Authors of publication: Bon, V. V.; Dudko, A. V.; Kozachkova, A. N.; Pekhnyo, V. I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2344
• a: 12.5054 ± 0.0008 Å
• b: 5.6169 ± 0.0004 Å
• c: 14.3296 ± 0.0008 Å
• α: 90°
• β: 94.973 ± 0.004°
• γ: 90°
• Cell volume: 1002.74 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes