Information card for entry 7248619

Structure parameters

• Formula: C8 H14 Br2 Cu N S
• Calculated formula: C8 H14 Br2 Cu N S
• Title of publication: Polymeric CuX coordination compounds assembled from 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; Strohmann, Carsten; Rousselin, Yoann; Kubicki, Marek M.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 2953 - 2975
• a: 8.1661 ± 0.0004 Å
• b: 10.2416 ± 0.0005 Å
• c: 15.1301 ± 0.0006 Å
• α: 90°
• β: 98.034 ± 0.002°
• γ: 90°
• Cell volume: 1252.97 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• 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