Information card for entry 1551863

Structure parameters

• Common name: HCTVLM12
• Formula: C17 H26 Cl N5 O6 S2
• Calculated formula: C17 H26 Cl N5 O6 S2
• SMILES: S(=O)(=O)(c1c(Cl)cc2NCNS(=O)(=O)c2c1)N.O=C1NCCCC1.O=C1NCCCC1
• 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: 8.693 ± 0.0006 Å
• b: 10.6472 ± 0.0007 Å
• c: 12.8556 ± 0.0009 Å
• α: 113.672 ± 0.001°
• β: 98.9 ± 0.001°
• γ: 95.358 ± 0.001°
• Cell volume: 1060.61 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No