Information card for entry 2104277

Structure parameters

• Common name: m-carboxyphenyl ammonium monohydrogenphosphite
• Formula: C7 H10 N O5 P
• Calculated formula: C7 H10 N O5 P
• SMILES: P(=O)([O-])O.[NH3+]c1cc(C(=O)O)ccc1
• Title of publication: Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite
• Authors of publication: Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: 59 - 67
• a: 12.174 ± 0.0007 Å
• b: 12.3719 ± 0.0006 Å
• c: 6.3995 ± 0.0004 Å
• α: 90°
• β: 100.535 ± 0.005°
• γ: 90°
• Cell volume: 947.62 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No