Information card for entry 1575497

Structure parameters

• Formula: C22 H17 I5 N2 S2
• Calculated formula: C22 H17 I5 N2 S2
• Title of publication: Structural response of diiodobutenyl-bis-thioquinolinium triiodide to high pressure and theoretical study of mechanical properties
• Authors of publication: Yushina, I. D.; Matveychuk, Yu. V.; Bogdanov, N. E.; Adichtchev, S. V.; Krylov, A. S.; Stash, A. I.; Boldyreva, E. V.; Bartashevich, E. V.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 38
• Pages of publication: 6283 - 6294
• a: 13.1291 ± 0.0004 Å
• b: 10.7512 ± 0.0002 Å
• c: 17.97 ± 0.006 Å
• α: 90°
• β: 99.674 ± 0.011°
• γ: 90°
• Cell volume: 2500.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No