Information card for entry 7204594

Structure parameters

• Common name: Trimethoprim p-toluenesulfonate
• Chemical name: [2,4-diamino-5-(3',4',5'-trimethoxybenzyl pyrimidinium)] 4-methylbenzene sulfonate
• Formula: C21 H26 N4 O6 S
• Calculated formula: C21 H26 N4 O6 S
• SMILES: c1([nH+]cc(c(n1)N)Cc1cc(c(c(c1)OC)OC)OC)N.c1(ccc(cc1)C)S(=O)(=O)[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: 13.407 ± 0.003 Å
• b: 10.039 ± 0.003 Å
• c: 17.115 ± 0.007 Å
• α: 90°
• β: 90.6 ± 0.03°
• γ: 90°
• Cell volume: 2303.4 ± 1.3 ų
• 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No