Information card for entry 4002708

Structure parameters

• Formula: C48 H59 Ag B9 N2 O0.5 P2
• Calculated formula: C48 H59 Ag B9 N2 O0.5 P2
• SMILES: [Ag]12([P](c3ccccc3)(c3ccccc3)[C]345[C]67([P]1(c1ccccc1)c1ccccc1)[BH]185[BH]594[BH]43[BH2]3%10[BH]%1194[BH]485[BH]561[BH]73[BH]%10%1145)[n]1c3c4[n]2c(ccc4ccc3ccc1CCCC)CCCC.O(CC)CC
• Title of publication: Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency Breakthrough
• Authors of publication: Shafikov, Marsel Z.; Suleymanova, Alfiya F.; Czerwieniec, Rafał; Yersin, Hartmut
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 1708
• a: 18.24578 ± 0.00012 Å
• b: 23.5847 ± 0.0002 Å
• c: 23.608 ± 0.00017 Å
• α: 90°
• β: 99.6853 ± 0.0007°
• γ: 90°
• Cell volume: 10014.2 ± 0.13 ų
• Cell temperature: 293.53 ± 0.1 K
• Ambient diffraction temperature: 293.53 ± 0.1 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: 0.033
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No