Information card for entry 7248629

Structure parameters

• Formula: C12 H22 Br2 Cu S2
• Calculated formula: C12 H22 Br2 Cu S2
• Title of publication: Polymeric CuX coordination compounds assembled by acetylenic thioether ligands RSCH2C≡CCH2R (R = C6H11, t-Bu): Effect of the RS-group, halide and stoichiometry on the network architecture and the luminescence properties
• Authors of publication: Knorr, Michael; Viau, Lydie; Knauer, Lena; Strohman, Carsten; Rousselin, Yoann; Kubicki, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 9.1382 ± 0.0011 Å
• b: 9.9911 ± 0.0008 Å
• c: 11.27 ± 0.001 Å
• α: 65.156 ± 0.004°
• β: 70.131 ± 0.004°
• γ: 84.401 ± 0.005°
• Cell volume: 876.92 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0216
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No