Information card for entry 4504017

Structure parameters

• Formula: C4 H7 Br I N S2
• Calculated formula: C4 H7 Br I N S2
• SMILES: Br[I][S]=C1SCCN1C
• 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: 14.746 ± 0.003 Å
• b: 18.417 ± 0.009 Å
• c: 12.542 ± 0.004 Å
• α: 90°
• β: 123.96 ± 0.02°
• γ: 90°
• Cell volume: 2825.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No