Information card for entry 2020787

Structure parameters

• Chemical name: [9,9-Dimethyl-4,5-bis(diphenylphosphanyl)-9<i>H</i>-xanthene-κ^2^<i>P</i>,<i>P</i>](2-methylquinolin-8-ol-κ^2^<i>N</i>,<i>O</i>)copper(I) hexafluorophosphate
• Formula: C49 H41 Cu F6 N O2 P3
• Calculated formula: C49 H41 Cu F6 N O2 P3
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)[OH]c1c3[n]2c(ccc3ccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD‒DFT calculations
• Authors of publication: Shou, Rong-Er; Song, Li; Chai, Wen-Xiang; Qin, Lai-Shun; Wang, Tian-Gen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 486 - 491
• a: 10.5376 ± 0.0006 Å
• b: 21.5025 ± 0.0014 Å
• c: 19.9462 ± 0.0019 Å
• α: 90°
• β: 99.079 ± 0.007°
• γ: 90°
• Cell volume: 4462.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 7
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes