Information card for entry 2108324

Structure parameters

• Formula: C24 H22 Cl N9 O5 S
• Calculated formula: C24 H22 Cl N9 O5 S
• SMILES: S(=O)(=O)(N)c1cc(C(=O)[O-])c(NCc2occc2)cc1Cl.[nH+]1c2nc(N)c(nc2c(nc1N)N)c1ccccc1
• Title of publication: Triamterene‒furosemide salt: structural aspects and physicochemical evaluation
• Authors of publication: Peng, Bo; Wang, Jian-Rong; Mei, Xuefeng
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 7.522 ± 0.005 Å
• b: 8.11 ± 0.005 Å
• c: 20.892 ± 0.014 Å
• α: 92.574 ± 0.016°
• β: 98.836 ± 0.017°
• γ: 103.844 ± 0.016°
• Cell volume: 1218.3 ± 1.4 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes