Information card for entry 7062405

Structure parameters

• Formula: C16 H22 I8 N8 S4
• Calculated formula: C16 H22 I8 N8 S4
• SMILES: I[I-]I.I[I][I-][I]I.S(Sc1nccn1C)c1[nH+]ccn1C.S(Sc1nccn1C)c1[nH+]ccn1C
• Title of publication: A unique case of polymorphism in polyiodide networks resulting from the reaction of the drug methimazole and I2
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Demartin, Francesco; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Pivetta, Tiziana
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 8122 - 8130
• a: 7.0461 ± 0.0009 Å
• b: 11.5109 ± 0.0014 Å
• c: 23.868 ± 0.003 Å
• α: 91.44 ± 0.01°
• β: 92.78 ± 0.01°
• γ: 102.417 ± 0.01°
• Cell volume: 1887.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No