Information card for entry 7228148

Structure parameters

• Formula: C17 H20 N6 O2 S
• Calculated formula: C17 H20 N6 O2 S
• SMILES: S(=O)([O-])(c1ccc(N)cc1)=Nc1nc(cc(n1)C)C.c1(N)cc[nH+]cc1
• 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: 8.0233 ± 0.0013 Å
• b: 14.923 ± 0.003 Å
• c: 15.703 ± 0.003 Å
• α: 90°
• β: 97.694 ± 0.004°
• γ: 90°
• Cell volume: 1863.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No