Information card for entry 4306022

Structure parameters

• Formula: C6 H6 Cu O2 S2
• Calculated formula: C6 H6 Cu O2 S2
• Title of publication: Coordination Networks from a Bifunctional Molecule Containing Carboxyl and Thioether Groups
• Authors of publication: Xiao-Ping Zhou; Zhengtao Xu; Matthias Zeller; Allen D. Hunter; Stephen Sin-Yin Chui; Chi-Ming Che
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7459 - 7461
• a: 6.751 ± 0.002 Å
• b: 12.758 ± 0.004 Å
• c: 9.911 ± 0.003 Å
• α: 90°
• β: 107.818 ± 0.005°
• γ: 90°
• Cell volume: 812.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No