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Information card for entry 7204596
Preview
Coordinates | 7204596.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | (2,4-diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidinium) benzenesulfonate, monohydrate. |
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Chemical name | [2,4-diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidinium] benzenesulfonate, monohydrate. |
Formula | C20 H26 N4 O7 S |
Calculated formula | C20 H26 N4 O7 S |
SMILES | S(=O)(=O)([O-])c1ccccc1.n1c(N)c(c[nH+]c1N)Cc1cc(c(OC)c(OC)c1)OC.O |
Title of publication | Supramolecular organisation via hydrogen bonding in trimethoprim sulfonate salts |
Authors of publication | Baskar Raj, S.; Sethuraman, V.; Francis, S.; Hemamalini, M.; Muthiah, P. Thomas; Bocelli, G.; Cantoni, A.; Rychlewska, U.; Warzajtis, B. |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 15 |
Pages of publication | 70 |
a | 17.507 ± 0.002 Å |
b | 6.323 ± 0.003 Å |
c | 21.35 ± 0.002 Å |
α | 90° |
β | 107.8 ± 0.02° |
γ | 90° |
Cell volume | 2250.2 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.156 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.0671 |
Weighted residual factors for all reflections included in the refinement | 0.093 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.714 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.