Information card for entry 2206692

Structure parameters

• Chemical name: Ethyl [(2-hydroxyethylammonio)(2-hydroxyphenyl)methyl]phosphonate dihydrate
• Formula: C11 H22 N O7 P
• Calculated formula: C11 H22 N O7 P
• SMILES: c1(c(O)cccc1)C([NH2+]CCO)P(=O)([O-])OCC.O.O
• Title of publication: Ethyl [(2-hydroxyethylaminio)(2-hydroxyphenyl)methyl]phosphonate dihydrate
• Authors of publication: Zhang, Xiang-Dong; Yu, Zhan; Ma, Yong-Chao; Zhao, Zhen; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2952 - o2954
• a: 7.356 ± 0.002 Å
• b: 8.707 ± 0.005 Å
• c: 23.417 ± 0.008 Å
• α: 90°
• β: 102.8 ± 0.03°
• γ: 90°
• Cell volume: 1462.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No