Information card for entry 4513241

Structure parameters

• Common name: N-iodo-succinimide/4-picoline
• Formula: C10 H11 I N2 O2
• Calculated formula: C10 H11 I N2 O2
• 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: 7.7617 ± 0.0004 Å
• b: 14.5317 ± 0.0008 Å
• c: 10.6247 ± 0.0006 Å
• α: 90°
• β: 108.296 ± 0.003°
• γ: 90°
• Cell volume: 1137.79 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No