Information card for entry 1567895

Structure parameters

• Common name: iCzDBA
• Chemical name: 5,10-bis(4-(9H-carbazol-9-yl)-2,6-diisopropylphenyl)-5,10-diboranthrene
• Formula: C60 H56 B2 N2
• Calculated formula: C60 H56 B2 N2
• Title of publication: Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer.
• Authors of publication: Wu, Tien-Lin; Lei, Jian; Hsieh, Chia-Min; Chen, Yi-Kuan; Huang, Pei-Yun; Lai, Po-Ting; Chou, Tsu-Yu; Lin, Wei-Chen; Chen, Wei; Yu, Chi-Hua; Hsu, Liang-Yan; Lin, Hao-Wu; Cheng, Chien-Hong
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 12996 - 13005
• a: 27.7304 ± 0.0012 Å
• b: 9.0103 ± 0.0004 Å
• c: 18.61 ± 0.0008 Å
• α: 90°
• β: 98.171 ± 0.002°
• γ: 90°
• Cell volume: 4602.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No