Information card for entry 7204597

Structure parameters

• Common name: 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidinium 3- carboxy-4-hydroxybenzene sulfonate dihydrate
• Chemical name: 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidinium 3-carboxy-4-hydroxybenzene sulfonate dihydrate
• Formula: C21 H28 N4 O11 S
• Calculated formula: C21 H28 N4 O11 S
• SMILES: O=S(=O)([O-])c1cc(C(=O)O)c(O)cc1.O.COc1cc(Cc2c(N)nc([nH+]c2)N)cc(c1OC)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: 11.442 ± 0.002 Å
• b: 18.769 ± 0.003 Å
• c: 12.783 ± 0.003 Å
• α: 90°
• β: 114.18 ± 0.03°
• γ: 90°
• Cell volume: 2504.4 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2598
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No