Information card for entry 2230720

Structure parameters

• Common name: (1-ammonio-1-phosphonoethyl)phosphonate
• Chemical name: (1-azaniumyl-1-phosphonoethyl)phosphonate
• Formula: C2 H9 N O6 P2
• Calculated formula: C2 H9 N O6 P2
• SMILES: P(=O)(O)(O)C(P(=O)(O)[O-])([NH3+])C
• Title of publication: A second triclinic polymorph of (1-ammonio-1-phosphonoethyl)phosphonate
• Authors of publication: Tsaryk, Natalia V.; Dudko, Anatolij V.; Kozachkova, Alexandra N.; Pekhnyo, Vasily I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1651 - o1652
• a: 5.5674 ± 0.0011 Å
• b: 5.9023 ± 0.0012 Å
• c: 11.385 ± 0.002 Å
• α: 82.334 ± 0.01°
• β: 82.145 ± 0.009°
• γ: 78.148 ± 0.01°
• Cell volume: 360.56 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes