Information card for entry 1520215

Structure parameters

• Formula: C53 H52 B9 Cl2 Cu N2 P2
• Calculated formula: C53 H52 B9 Cl2 Cu N2 P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)[C]345[C]67([P]1(c1ccccc1)c1ccccc1)[BH]18[BH2]9%10[BH]%113[BH]3%12%10[BH]%1089[BH]861[BH]157[BH]4%113[BH]%12%1081)[n]1c3c4[n]2c(C)cc(c4ccc3c(cc1C)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Luminescent zinc(ii) and copper(i) complexes for high-performance solution-processed monochromic and white organic light-emitting devices
• Authors of publication: Cheng, Gang; So, Gary Kwok-Ming; To, Wai-Pong; Chen, Yong; Kwok, Chi-Chung; Ma, Chensheng; Guan, Xiangguo; Chang, Xiaoyong; Kwok, Wai-Ming; Che, Chi-Ming
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4623
• a: 15.5324 ± 0.0006 Å
• b: 15.5957 ± 0.0006 Å
• c: 20.6244 ± 0.0009 Å
• α: 90°
• β: 98.789 ± 0.0018°
• γ: 90°
• Cell volume: 4937.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.067
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No