Information card for entry 7056181

Structure parameters

• Formula: C11 H40 N3 O12 P3
• Calculated formula: C11 H40 N3 O12 P3
• SMILES: C([NH+](CP(=O)([O-])O)CP(=O)(O)[O-])P(=O)(O)[O-].CC(C)(C)[NH3+].CC(C)(C)[NH3+].O.O.O
• Title of publication: Role of crystallization water molecules on hydrogen-bonded structures and dielectric phase transitions in amino trimethylene phosphonic acid-based crystals
• Authors of publication: Sun, Yu-Ling; Zheng, Bei-Bei; Zhang, Wen
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.474 ± 0.004 Å
• b: 10.294 ± 0.004 Å
• c: 13.926 ± 0.005 Å
• α: 98.394 ± 0.003°
• β: 105.105 ± 0.003°
• γ: 115.34 ± 0.004°
• Cell volume: 1132.3 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No