Information card for entry 2020445

Structure parameters

• Chemical name: (3<i>E</i>)-8-Chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide
• Formula: C12 H8 Cl I4 N O
• Calculated formula: C12 H8 Cl I4 N O
• SMILES: I/C=C1/[n+]2cccc3c(Cl)ccc(OC1)c23.I[I-]I
• Title of publication: Nontypical iodine‒halogen bonds in the crystal structure of (3<i>E</i>)-8-chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4-<i>ij</i>]quinolin-4-ium triiodide
• Authors of publication: Bartashevich, E. V.; Batalov, V. I.; Yushina, I. D.; Stash, A. I.; Chen, Y. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 341 - 345
• a: 7.6227 ± 0.0002 Å
• b: 13.9464 ± 0.0004 Å
• c: 16.0161 ± 0.0004 Å
• α: 90°
• β: 101.644 ± 0.0007°
• γ: 90°
• Cell volume: 1667.62 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes