Information card for entry 7245370

Structure parameters

• Formula: C42 H39 I12 N25 S2
• Calculated formula: C42 H39 I12 N25 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: 8.0951 ± 0.0004 Å
• b: 12.8879 ± 0.0007 Å
• c: 16.9574 ± 0.0009 Å
• α: 78.7 ± 0.002°
• β: 89.492 ± 0.002°
• γ: 77.193 ± 0.002°
• Cell volume: 1690.59 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0163
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No