Information card for entry 2021965

Structure parameters

• Chemical name: <i>rac</i>-(Acetonitrile-κ<i>N</i>)(3-aminopyridine-κ<i>N</i>)[2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-κ^2^<i>P</i>,<i>P</i>']copper(I) hexafluoridophosphate dichloromethane monosolvate
• Formula: C52 H43 Cl2 Cu F6 N3 P3
• Calculated formula: C52 H43 Cl2 Cu F6 N3 P3
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2c(c3ccccc3cc2)c2c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc21)([n]1cc(N)ccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: A new heteroleptic phosphorescent cuprous complex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses
• Authors of publication: Wang, Dan-Dan; Wang, Jian-Teng; Song, Li; Wang, You-Yu; Chai, Wen-Xiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 20.089 ± 0.003 Å
• b: 11.1502 ± 0.0017 Å
• c: 21.972 ± 0.003 Å
• α: 90°
• β: 97.945 ± 0.005°
• γ: 90°
• Cell volume: 4874.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes