Information card for entry 2202097

Structure parameters

• Common name: Trimethoprim terephthalate terephthalic acid
• Chemical name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium terephthalate terephthalic acid
• Formula: C44 H48 N8 O14
• Calculated formula: C44 H48 N8 O14
• SMILES: COc1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC.O=C([O-])c1ccc(cc1)C(=O)[O-].O=C(O)c1ccc(cc1)C(=O)O.c1([nH+]cc(c(n1)N)Cc1cc(OC)c(OC)c(OC)c1)N
• Title of publication: Hydrogen-bonded supramolecular motifs in trimethoprim‒terephthalate‒terephthalic acid (2/1/1)
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o14 - o17
• a: 8.438 ± 0.002 Å
• b: 10.76 ± 0.003 Å
• c: 12.538 ± 0.003 Å
• α: 90.26 ± 0.03°
• β: 98.22 ± 0.02°
• γ: 109.54 ± 0.03°
• Cell volume: 1060.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes