Information card for entry 2108835

Structure parameters

• Common name: 3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide
• Formula: C12 H11 I2 N S
• Calculated formula: C12 H11 I2 N S
• SMILES: ICC1[n+]2cccc3cccc(SC1)c23.[I-]
• Title of publication: The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides
• Authors of publication: Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• a: 12.1709 ± 0.0004 Å
• b: 14.5397 ± 0.0005 Å
• c: 8.2078 ± 0.0002 Å
• α: 90°
• β: 105.485 ± 0.001°
• γ: 90°
• Cell volume: 1399.74 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.41426 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes