Information card for entry 2021189

Structure parameters

• Chemical name: 1,2-Dihydro-1,1'-bi[thiazolo[3,2-<i>a</i>]quinoline]-10a,10a'-diium diiodide hemihydrate
• Formula: C22 H17 I2 N2 O0.5 S2
• Calculated formula: C22 H17 I2 N2 O0.5 S2
• SMILES: [I-].[I-].s1c2[n+](c3c(cc2)cccc3)c(c1)C1[n+]2c(SC1)ccc1ccccc21.O
• 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: 21.3218 ± 0.0016 Å
• b: 8.6006 ± 0.0006 Å
• c: 25.2773 ± 0.0019 Å
• α: 90°
• β: 112.768 ± 0.002°
• γ: 90°
• Cell volume: 4274.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes