Information card for entry 2220156

Structure parameters

• Chemical name: 1-Ammonio-1-phosphonopentane-1-phosphonic acid
• Formula: C5 H15 N O6 P2
• Calculated formula: C5 H15 N O6 P2
• SMILES: P(=O)(C(P(=O)(O)O)(CCCC)[NH3+])([O-])O
• Title of publication: 1-Ammonio-1-phosphonopentane-1-phosphonic acid
• 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: o2436
• a: 14.5502 ± 0.0003 Å
• b: 7.1896 ± 0.0001 Å
• c: 9.4855 ± 0.0002 Å
• α: 90°
• β: 96.938 ± 0.001°
• γ: 90°
• Cell volume: 985.01 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes