Information card for entry 7228152

Structure parameters

• Formula: C16 H18 N6 O2 S
• Calculated formula: C16 H18 N6 O2 S
• SMILES: S(=O)([O-])(c1ccc(N)cc1)=Nc1nc(ccn1)C.[nH+]1ccc(N)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: 7.871 ± 0.002 Å
• b: 9.438 ± 0.003 Å
• c: 12.417 ± 0.004 Å
• α: 101.99 ± 0.006°
• β: 103.624 ± 0.007°
• γ: 103.701 ± 0.006°
• Cell volume: 836.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No