Information card for entry 7228149

Structure parameters

• Formula: C25 H23 F3 N6 O4 S
• Calculated formula: C25 H23 F3 N6 O4 S
• SMILES: c1ccc(c(Nc2cccc(c2)C(F)(F)F)n1)C(=O)O.c1c(C)nc(NS(=O)(=O)c2ccc(cc2)N)nc1C
• Title of publication: Structural landscape of multicomponent solids based on sulfa drugs
• Authors of publication: Kumar, Vineet; Thaimattam, Ram; Dutta, Sanjay; Munshi, Parthapratim; Ramanan, A.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.84 ± 0.002 Å
• b: 14.613 ± 0.002 Å
• c: 21.829 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5052.8 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1226
• 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