Information card for entry 7218156

Structure parameters

• Formula: C34 H30 Cl2 N6 O10 S2
• Calculated formula: C34 H30 Cl2 N6 O10 S2
• SMILES: c1(C(=O)O)cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N.c1cnccc1c1ccncc1.c1(c(cc(c(c1)C(=O)O)NCc1ccco1)Cl)S(=O)(=O)N
• Title of publication: A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide
• Authors of publication: Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 9979
• a: 11.4883 ± 0.0006 Å
• b: 9.6632 ± 0.0005 Å
• c: 16.1106 ± 0.0008 Å
• α: 90°
• β: 101.252 ± 0.002°
• γ: 90°
• Cell volume: 1754.12 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No