Information card for entry 7233041

Structure parameters

• Formula: C4 H9 Cl Cu S
• Calculated formula: C4 H9 Cl Cu S
• Title of publication: Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer
• Authors of publication: Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 8.9309 ± 0.0009 Å
• b: 6.7591 ± 0.0007 Å
• c: 10.8963 ± 0.0011 Å
• α: 90°
• β: 109.028 ± 0.002°
• γ: 90°
• Cell volume: 621.81 ± 0.11 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: 0.039
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No