Information card for entry 2023069

Structure parameters

• Chemical name: Bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-κ<i>N</i>^3^]copper(II) bromide
• Formula: C20 H28 Br2 Cu N12 S8
• Calculated formula: C20 H28 Br2 Cu N12 S8
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of bromido-tetra-kis-[5-(prop-2-en-1-yl-sulf-an-yl)-1,3,4-thia-diazol-2-amine-κ<i>N</i>³]copper(II) bromide.
• Authors of publication: Atashov, Aziz; Azamova, Mukhlisakhon; Ziyatov, Daminbek; Uzakbergenova, Zamira; Torambetov, Batirbay; Holczbauer, Tamas; Ashurov, Jamshid; Kadirova, Shakhnoza
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 408 - 412
• a: 12.69368 ± 0.00009 Å
• b: 12.69368 ± 0.00009 Å
• c: 11.35879 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.24 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No