Information card for entry 7060430

Structure parameters

• Formula: C33 H27 B0 Br N2
• Calculated formula: C33 H25 Br N2
• SMILES: Brc1c(C)cc(Cn2c3ccccc3c3c2cccc3)cc1Cn1c2ccccc2c2c1cccc2
• Title of publication: Highly efficient room-temperature phosphorescent materials with a heavy-atom effect of bromine
• Authors of publication: Xia, Youfu; Du, Yanqing; Xiang, Qian; Humphrey, Mark G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4930 - 4933
• a: 9.1202 ± 0.0006 Å
• b: 10.5184 ± 0.0006 Å
• c: 13.8101 ± 0.0008 Å
• α: 93.211 ± 0.003°
• β: 95.761 ± 0.003°
• γ: 108.941 ± 0.003°
• Cell volume: 1241.2 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No