Information card for entry 7245372

Structure parameters

• Formula: C41.71 H34.57 Fe I20.29 N14.86
• Calculated formula: C41.712 H34.568 Fe I20.2878 N14.856
• 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: 13.3176 ± 0.0006 Å
• b: 16.6001 ± 0.0007 Å
• c: 19.8556 ± 0.0008 Å
• α: 103.605 ± 0.002°
• β: 96.773 ± 0.002°
• γ: 111.876 ± 0.002°
• Cell volume: 3855 ± 0.3 ų
• Cell temperature: 100 ± 2 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: 0.0404
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No