Information card for entry 7061198

Structure parameters

• Formula: C42 H36 Cu I O4 P2
• Calculated formula: C42 H36 Cu I O4 P2
• Title of publication: Ethynyl π-coordinated and non-coordinated mononuclear Cu(i) halide diphosphine complexes: synthesis and photophysical studies
• Authors of publication: Liu, Nian; Liu, Li; Zhong, Xin-Xin; Li, Fa-Bao; Li, Feng-Yan; Qin, Hai-Mei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 3236 - 3247
• a: 12.3306 ± 0.0001 Å
• b: 16.7868 ± 0.0002 Å
• c: 18.7717 ± 0.0003 Å
• α: 90°
• β: 94.176 ± 0.001°
• γ: 90°
• Cell volume: 3875.26 ± 0.08 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No