Information card for entry 7061197

Structure parameters

• Formula: C40 H32 Cl Cu O2 P2
• Calculated formula: C40 H32 Cl Cu O2 P2
• SMILES: [Cu]1([P](c2c(C#Cc3cc(OC)c(OC)cc3[P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)Cl
• 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: 13.3273 ± 0.0007 Å
• b: 13.4397 ± 0.0007 Å
• c: 14.4861 ± 0.0006 Å
• α: 65.047 ± 0.004°
• β: 63.653 ± 0.005°
• γ: 68.84 ± 0.005°
• Cell volume: 2059.3 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0682
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No