Information card for entry 2108837

Structure parameters

• Chemical name: 8-chloro-3-(iodomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-ij] quinolin-4-ium monoiodide
• Formula: C12 H10 Cl I2 N O
• Calculated formula: C12 H10 Cl I2 N O
• SMILES: ICC1[n+]2cccc3c(Cl)ccc(OC1)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: 13.7324 ± 0.0004 Å
• b: 24.4482 ± 0.0007 Å
• c: 8.2375 ± 0.0002 Å
• α: 90°
• β: 96.1485 ± 0.0008°
• γ: 90°
• Cell volume: 2749.69 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.41426 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes