Information card for entry 4513244

Structure parameters

• Common name: N-iodosaccharin/4-picoline
• Formula: C13 H11 I N2 O3 S
• Calculated formula: C13 H11 I N2 O3 S
• SMILES: C1(=O)c2c(cccc2)S(=O)(=O)N1I.c1cc(ccn1)C
• Title of publication: Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems
• Authors of publication: Makhotkina, Olena; Lieffrig, Julien; Jeannin, Olivier; Fourmigué, Marc; Aubert, Emmanuel; Espinosa, Enrique
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3464
• a: 7.6973 ± 0.0003 Å
• b: 8.6302 ± 0.0003 Å
• c: 11.6836 ± 0.0004 Å
• α: 106.797 ± 0.002°
• β: 100.216 ± 0.002°
• γ: 98.149 ± 0.002°
• Cell volume: 715.73 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.032
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No