Information card for entry 7245360

Structure parameters

• Formula: C14 H12 I N5 S
• Calculated formula: C14 H12 I N5 S
• 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: 9.862 ± 0.0002 Å
• b: 6.3853 ± 0.0002 Å
• c: 25.0333 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No