Information card for entry 1549232

Structure parameters

• Common name: Triamterene, pimelic acid and DMSO
• Chemical name: Triamterenium pimelate, DMSO solvate
• Formula: C35 H46 N14 O6 S2
• Calculated formula: C35 H46 N14 O6 S2
• SMILES: [nH+]1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.[nH+]1c(nc(c2nc(c(nc12)N)c1ccccc1)N)N.C(=O)([O-])CCCCCC(=O)[O-].S(=O)(C)C.S(=O)(C)C
• Title of publication: Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules
• Authors of publication: Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• a: 14.075 ± 0.0005 Å
• b: 14.8889 ± 0.0006 Å
• c: 19.635 ± 0.002 Å
• α: 86.408 ± 0.002°
• β: 88.142 ± 0.003°
• γ: 71.702 ± 0.002°
• Cell volume: 3898.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No