Information card for entry 7233956

Structure parameters

• Formula: C31.5 H29 B Cl Cu F4 N5 P
• Calculated formula: C31.5 H29 B Cl Cu F4 N5 P
• SMILES: [Cu]12([n]3c(cccc3Cn3[n]1ccc3)Cn1[n]2ccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Phosphorescent Cu(I) complexes based on bis(pyrazol-1-yl-methyl)-pyridine derivatives for organic light-emitting diodes
• Authors of publication: Fengshou Wu; Jie Li; Hongbo Tong; Zaoying Li; Chihaya Adachi; Adam Langlois; Pierre D. Harvey; Li Liu; Wai-Yeung Wong; Wai-Kwok Wong; Xunjin Zhu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 138 - 146
• a: 10.47 ± 0.003 Å
• b: 15.697 ± 0.004 Å
• c: 39.879 ± 0.011 Å
• α: 90°
• β: 91.893 ± 0.004°
• γ: 90°
• Cell volume: 6550 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No