Information card for entry 7717316

Structure parameters

• Formula: C79 H58 Cu I N3 P3
• Calculated formula: C79 H58 Cu I N3 P3
• Title of publication: Heteroleptic Mononuclear Cu(I) Halide Complexes Containing Carbazolyl Substituted Phenyl Diphosphine and Monophosphine: Structures, Photophysical and Electroluminescent Properties
• Authors of publication: Chen, Zhun; Xu, Wei; Zhu, Rui-Qin; Liu, Li; Zhong, Xinxin; Zhou, Guijiang; Li, Fa-Bao; Qin, Hai-Mei
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 13.7957 ± 0.0001 Å
• b: 13.5705 ± 0.0001 Å
• c: 38.2006 ± 0.0004 Å
• α: 90°
• β: 96.361 ± 0.001°
• γ: 90°
• Cell volume: 7107.68 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No