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Information card for entry 7216722
Preview
Coordinates | 7216722.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H30 N4 O8 P2 |
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Calculated formula | C13 H24 N4 O7 P2 |
SMILES | [nH]1[nH+]c(C)c(c1C)Cc1c([nH][nH+]c1C)C.P(=O)([O-])(O)C(P(=O)(O)[O-])(O)C |
Title of publication | A supramolecular approach towards the construction of molecular salts using phosphonic acid and pyrazole |
Authors of publication | Singh, Udai P.; Narang, Shikha |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 33 |
Pages of publication | 7777 |
a | 11.4912 ± 0.0009 Å |
b | 9.4729 ± 0.0007 Å |
c | 22.7526 ± 0.0018 Å |
α | 90° |
β | 118.245 ± 0.004° |
γ | 90° |
Cell volume | 2181.8 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1032 |
Residual factor for significantly intense reflections | 0.0759 |
Weighted residual factors for significantly intense reflections | 0.2319 |
Weighted residual factors for all reflections included in the refinement | 0.2439 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
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/7216722.html
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Users of the data should acknowledge the original authors of the
structural data.