Information card for entry 2014345

Structure parameters

• Chemical name: Tris(methylammonium) hydrogenphosphate dihydrogenphosphate
• Formula: C3 H21 N3 O8 P2
• Calculated formula: C3 H21 N3 O8 P2
• SMILES: P(=O)([O-])([O-])O.P(=O)([O-])(O)O.[NH3+]C.[NH3+]C.[NH3+]C
• Title of publication: Tris(methylammonium) hydrogenphosphate dihydrogenphosphate
• Authors of publication: Fábry, Jan; Krupková, Radmila; Vaněk, Přemysl; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o73 - o75
• a: 12.3571 ± 0.0006 Å
• b: 6.5465 ± 0.0002 Å
• c: 15.1231 ± 0.0006 Å
• α: 90°
• β: 95.556 ± 0.004°
• γ: 90°
• Cell volume: 1217.65 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.032
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes