Information card for entry 2212655

Structure parameters

• Chemical name: [N-(Phosphonomethyl)ethylammonio]methylphosphonate
• Formula: C5 H15 N O6 P2
• Calculated formula: C5 H15 N O6 P2
• SMILES: P(=O)(O)(O)C[NH+](C(C)C)CP(=O)(O)[O-]
• Title of publication: [<i>N</i>-(Phosphonomethyl)ethylammonio]methylphosphonate
• Authors of publication: Shao-Ming Ying; Jun-Yue Lin; Guang-Pei Zhou; Qiu-Yan Luo; Jian-Hong Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1153 - o1154
• a: 7.5276 ± 0.001 Å
• b: 7.6708 ± 0.0009 Å
• c: 10.6002 ± 0.0013 Å
• α: 83.989 ± 0.001°
• β: 75.353 ± 0.002°
• γ: 60.918 ± 0.001°
• Cell volume: 517.41 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes