Information card for entry 2021190

Structure parameters

• Chemical name: 1,2-Dihydro-1,1'-bi[thiazolo[3,2-<i>a</i>]quinoline]-10a,10a'-diium iodide triiodide
• Formula: C22 H16 I4 N2 S2
• Calculated formula: C22 H16 I4 N2 S2
• SMILES: [I-].[I-](I)I.s1c2[n+](c3c(cc2)cccc3)c(c1)C1[n+]2c(SC1)ccc1ccccc21
• Title of publication: Why are reactions of 2- and 8-thioquinoline derivatives with iodine different?
• Authors of publication: Rudakov, Boris V.; Stash, Adam I.; Makarov, Gennady I.; Matveychuk, Yury V.; Zherebtsov, Dmitry A.; Bartashevich, Ekaterina V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 8.409 ± 0.0004 Å
• b: 11.1793 ± 0.0005 Å
• c: 15.0322 ± 0.0007 Å
• α: 100.233 ± 0.001°
• β: 105.798 ± 0.001°
• γ: 100.372 ± 0.001°
• Cell volume: 1298.61 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes