Information card for entry 2222854

Structure parameters

• Chemical name: Ammonium dihydrogen (1-ammoniopentane-1,1-diyl)diphosphonate
• Formula: C5 H18 N2 O6 P2
• Calculated formula: C5 H18 N2 O6 P2
• SMILES: P(=O)(C(P(=O)(O)[O-])(CCCC)[NH3+])([O-])O.[NH4+]
• Title of publication: Ammonium dihydrogen (1-ammoniopentane-1,1-diyl)diphosphonate
• Authors of publication: Dudko, Anatolij; Bon, Volodimir; Kozachkova, Alexandra; Pekhnyo, Vasily
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1961
• a: 9.6007 ± 0.0006 Å
• b: 5.7239 ± 0.0004 Å
• c: 20.3259 ± 0.0015 Å
• α: 90°
• β: 98.1 ± 0.003°
• γ: 90°
• Cell volume: 1105.83 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes