Information card for entry 7061199

Structure parameters

• Formula: C40 H32 Cu I O2 P2
• Calculated formula: C40 H32 Cu I O2 P2
• SMILES: I[Cu]1[P](c2ccccc2)(c2ccccc2)c2c(C#Cc3c([P]1(c1ccccc1)c1ccccc1)cc(OC)c(OC)c3)cccc2
• 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: 12.132 ± 0.0001 Å
• b: 12.5512 ± 0.0002 Å
• c: 12.9308 ± 0.0001 Å
• α: 91.483 ± 0.001°
• β: 108.89 ± 0.001°
• γ: 113.913 ± 0.001°
• Cell volume: 1674.7 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No