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Information card for entry 7229065
Preview
Coordinates | 7229065.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H39 N3 O9 P2 |
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Calculated formula | C20 H39 N3 O9 P2 |
SMILES | P(=O)(O)([O-])C(P(=O)([O-])[O-])(O)CCC[NH3+].O.O.[NH3+]CCc1ccccc1.[NH3+]CCc1ccccc1 |
Title of publication | Recurrent supramolecular scenarios within complex 3-D hydrogen bond networks derived from organic ammonium salts of (4-amino-1-hydroxybutylidine)-1,1-bisphosphonic acid. |
Authors of publication | Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter Courtney; Greenhill, Neil B. |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 8.5015 ± 0.0003 Å |
b | 11.7989 ± 0.0004 Å |
c | 25.7287 ± 0.001 Å |
α | 77.382 ± 0.003° |
β | 85.424 ± 0.003° |
γ | 90.021 ± 0.003° |
Cell volume | 2510.02 ± 0.16 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0826 |
Residual factor for significantly intense reflections | 0.0709 |
Weighted residual factors for significantly intense reflections | 0.216 |
Weighted residual factors for all reflections included in the refinement | 0.2259 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7229065.html
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Users of the data should acknowledge the original authors of the
structural data.