Information card for entry 7061366

Structure parameters

• Formula: C5 H8 I5 N2 S
• Calculated formula: C5 H8 I5 N2 S
• Title of publication: A new assembly of diiodine molecules at the 1,3-dimethylimidazole-2-thione (Me2ImS) template: crystal structure of (Me2ImS)2·(I2)5
• Authors of publication: Garau, Alessandra; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Demartin, Francesco; Isaia, Francesco; Lippolis, Vito; Pivetta, Tiziana
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 6870 - 6877
• a: 7.601 ± 0.002 Å
• b: 9.536 ± 0.002 Å
• c: 11.912 ± 0.002 Å
• α: 101.98 ± 0.02°
• β: 104.86 ± 0.02°
• γ: 97.03 ± 0.02°
• Cell volume: 802.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No