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Information card for entry 4510017
Preview
Coordinates | 4510017.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H18 N6 O6.5 P |
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Calculated formula | C13 H18 N6 O6.5 P |
SMILES | P(=O)([O-])(O)O.O.O=C(N/N=C/c1ncccc1)N/N=C/c1[nH+]cccc1.O |
Title of publication | Pyridine‒Urea-Based Anion Receptor: Formation of Cyclic Sulfate‒Water Hexamer and Dihydrogen Phosphate‒Water Trimer in Hydrophobic Environment |
Authors of publication | Hoque, Md. Najbul; Basu, Arghya; Das, Gopal |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 1 |
Pages of publication | 6 |
a | 9.009 ± 0.002 Å |
b | 14.1152 ± 0.0017 Å |
c | 15.276 ± 0.004 Å |
α | 116.185 ± 0.017° |
β | 97.676 ± 0.019° |
γ | 93.033 ± 0.014° |
Cell volume | 1713.9 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1316 |
Residual factor for significantly intense reflections | 0.0825 |
Weighted residual factors for significantly intense reflections | 0.247 |
Weighted residual factors for all reflections included in the refinement | 0.3407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4510017.html
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