Information card for entry 2220320

Structure parameters

• Chemical name: Ammonium 1-ammonioethane-1,1-diylbis(hydrogenphosphonate) dihydtare
• Formula: C2 H16 N2 O8 P2
• Calculated formula: C2 H16 N2 O8 P2
• SMILES: P(=O)(C(P(=O)([O-])O)(C)[NH3+])([O-])O.[NH4+].O.O
• Title of publication: Ammonium 1-ammonioethane-1,1-diylbis(hydrogenphosphonate) dihydrate
• 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: o2340
• a: 8.8922 ± 0.0003 Å
• b: 6.939 ± 0.0003 Å
• c: 18.9576 ± 0.0008 Å
• α: 90°
• β: 117.957 ± 0.002°
• γ: 90°
• Cell volume: 1033.23 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes