Information card for entry 7245374

Structure parameters

• Formula: C24 H18 I6 N8 S2
• Calculated formula: C24 H18 I6 N8 S2
• Title of publication: Isolation of unique heterocycles formed from pyridine-thiocarboxamides as diiodine, iodide, or polyiodide salts
• Authors of publication: Peloquin, Andrew J.; McMillen, Colin; Pennington, William
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.7763 ± 0.0006 Å
• b: 25.918 ± 0.002 Å
• c: 17.0369 ± 0.0013 Å
• α: 90°
• β: 99.309 ± 0.003°
• γ: 90°
• Cell volume: 3388.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No