Information card for entry 1551861

Structure parameters

• Common name: HCT2HPFORMI
• Formula: C12 H13 Cl N4 O5 S2
• Calculated formula: C12 H13 Cl N4 O5 S2
• SMILES: S1(=O)(=O)c2c(NCN1)cc(Cl)c(S(=O)(=O)N)c2.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: 6.8039 ± 0.0005 Å
• b: 13.5399 ± 0.0008 Å
• c: 18.8949 ± 0.0013 Å
• α: 90°
• β: 113.113 ± 0.009°
• γ: 90°
• Cell volume: 1601 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No