Information card for entry 2311673

Structure parameters

• Common name: Complex of trimethoprim and fumaric acid
• Formula: C18 H22 N4 O7
• Calculated formula: C18 H22 N4 O7
• SMILES: C(=O)(/C=C/C(=O)O)[O-].c1([nH+]cc(c(N)n1)Cc1cc(c(c(c1)OC)OC)OC)N
• Title of publication: Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation.
• Authors of publication: Tilborg, Anaelle; Carletta, Andrea; Wouters, Johan
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 4
• Pages of publication: 406 - 415
• a: 10.47 ± 0.0005 Å
• b: 14.6637 ± 0.001 Å
• c: 15.0285 ± 0.001 Å
• α: 61.535 ± 0.007°
• β: 83.55 ± 0.005°
• γ: 71.02 ± 0.005°
• Cell volume: 1915.6 ± 0.3 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: 0.0598
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No