Information card for entry 7060431

Structure parameters

• Formula: C45 H32 Br N3
• Calculated formula: C45 H32 Br N3
• SMILES: Brc1c(cc(cc1Cn1c2ccccc2c2c1cccc2)Cn1c2ccccc2c2ccccc12)Cn1c2ccccc2c2ccccc12
• 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: 8.6776 ± 0.0004 Å
• b: 13.1444 ± 0.0005 Å
• c: 15.7153 ± 0.0006 Å
• α: 68.612 ± 0.002°
• β: 80.333 ± 0.003°
• γ: 86.144 ± 0.002°
• Cell volume: 1645.33 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No