Information card for entry 4504018

Structure parameters

• Formula: C4 H7 I2 N S2
• Calculated formula: C4 H7 I2 N S2
• SMILES: ISC1SCC[N+]=1C.[I-]
• Title of publication: Charge-Transfer Adducts ofN-Methylthiazolidine-2-thione with IBr and I2: An Example of Polymorphism Featuring Interpenetrating Three-Dimensional Subcomponent Assemblies and Halogen···π···Ηalogen Weak Interactions
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Gelbrich, Thomas; Garau, Alessandra; Hursthouse, Michael B.; Isaia, Francesco; Lippolis, Vito
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1284
• a: 16.121 ± 0.002 Å
• b: 5.95 ± 0.001 Å
• c: 13.105 ± 0.001 Å
• α: 90°
• β: 127.53 ± 0.01°
• γ: 90°
• Cell volume: 996.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No