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Information card for entry 7056183
Preview
Coordinates | 7056183.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H40 N3 O12 P3 |
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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 | 9.528 ± 0.003 Å |
b | 10.348 ± 0.004 Å |
c | 14.003 ± 0.005 Å |
α | 98.391 ± 0.004° |
β | 105.168 ± 0.002° |
γ | 115.423 ± 0.002° |
Cell volume | 1149.5 ± 0.7 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 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 | 0.052 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.125 |
Weighted residual factors for all reflections included in the refinement | 0.1464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7056183.html
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Users of the data should acknowledge the original authors of the
structural data.