Information card for entry 1551862

Structure parameters

• Common name: HCTHPFORMII
• Formula: C12 H13 Cl N4 O5 S2
• Calculated formula: C12 H13 Cl N4 O5 S2
• SMILES: S(=O)(=O)(c1cc2S(=O)(=O)NCNc2cc1Cl)N.O=c1[nH]cccc1
• Title of publication: Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides
• Authors of publication: Bolla, Geetha; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• a: 29.442 ± 0.004 Å
• b: 7.3421 ± 0.0009 Å
• c: 7.0867 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No