Information card for entry 2019647

Structure parameters

• Chemical name: (Acetonitrile-κ<i>N</i>)({2-[2-(diphenylphosphanyl)phenoxy]phenyl}diphenylphosphane- κ^2^<i>P</i>,<i>P</i>')[2-(pyridin-4-yl-κ<i>N</i>)-1,3-benzoxazole]copper(I) hexafluoridophosphate
• Formula: C50 H39 Cu F6 N3 O2 P3
• Calculated formula: C50 H39 Cu F6 N3 O2 P3
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2ccccc2[P]1(c1ccccc1)c1ccccc1)([N]#CC)[n]1ccc(c2oc3ccccc3n2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A new heteroleptic cuprous complex with strong yellow photoluminescence
• Authors of publication: Xu, Kaijie; Hong, Mingwei; Zhang, Yicheng; Song, Li; Chai, Wenxiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 14.0913 ± 0.0011 Å
• b: 14.9503 ± 0.0009 Å
• c: 22.6588 ± 0.0015 Å
• α: 90°
• β: 102.3 ± 0.007°
• γ: 90°
• Cell volume: 4663.9 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1084
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes