Information card for entry 4513245

Structure parameters

• Common name: N-iodosaccharin/4-dimethylaminopyridine
• Formula: C14 H14 I N3 O3 S
• Calculated formula: C14 H14 I N3 O3 S
• SMILES: C1(=O)c2ccccc2S(=O)(=O)N1[I][n]1ccc(cc1)N(C)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: 7.7751 ± 0.0004 Å
• b: 8.2011 ± 0.0004 Å
• c: 13.0199 ± 0.0005 Å
• α: 75.347 ± 0.004°
• β: 88.101 ± 0.005°
• γ: 83.128 ± 0.005°
• Cell volume: 797.43 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0224
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No