Information card for entry 2313065

Structure parameters

• Chemical name: <i>catena</i>-Poly[1-benzyl-[1,2,4]triazolo[1,5-<i>c</i>]quinazolin-1-ium-2,5-bis(thiolate) [[aquasodium]-di-μ-aqua]]
• Formula: C16 H17 N4 Na O3 S2
• Calculated formula: C16 H17 N4 Na O3 S2
• Title of publication: Mol-ecular and crystal structure of <i>catena</i>-poly[1-benzyl-[1,2,4]triazolo[1,5-<i>c</i>]quinazolin-1-ium-2,5-bis-(thiol-ate) [[aqua-sodium]-di-μ-aqua]].
• Authors of publication: Shishkina, Svitlana V.; Kovalenko, Maryna S.; Drushlyak, Oleksandr G.; Shyshkina, Mariia O.; Dank, Christian; Kovalenko, Sergiy M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 755 - 759
• a: 17.4735 ± 0.001 Å
• b: 6.0363 ± 0.0005 Å
• c: 17.106 ± 0.001 Å
• α: 90°
• β: 90.261 ± 0.005°
• γ: 90°
• Cell volume: 1804.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No