Information card for entry 7061326

Structure parameters

• Formula: C43 H32 Cu I N2 P2
• Calculated formula: C43 H32 Cu I N2 P2
• SMILES: I[Cu]1[P](c2c(c3n(c4c([P]1(c1ccccc1)c1ccccc1)cccc4)c1ccccc1n3)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Structural characterization and luminescence properties of trigonal Cu(i) iodine/bromine complexes comprising cation–π interactions
• Authors of publication: Yin, Xiaolin; Liu, Chunmei; Liu, Shuang; Cao, Mengmeng; Rawson, Jeremy M.; Xu, Yan; Zhang, Bin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 6185 - 6192
• a: 10.656 ± 0.002 Å
• b: 17.374 ± 0.003 Å
• c: 20.131 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3727 ± 1.2 ų
• Cell temperature: 291.15 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No