Information card for entry 4516901

Structure parameters

• Formula: C30 H19 Br
• Calculated formula: C30 H19 Br
• SMILES: Brc1c2ccccc2c(c2ccccc12)c1ccc(cc1)c1cccc2ccccc12
• Title of publication: Palladacycle-Catalyzed Triple Suzuki Coupling Strategy for the Synthesis of Anthracene-Based OLED Emitters.
• Authors of publication: Dhangar, Gopal; Serrano, Jose Luis; Schulzke, Carola; Gunturu, Krishna Chaitanya; Kapdi, Anant R.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 3144 - 3156
• a: 15.892 ± 0.003 Å
• b: 7.5837 ± 0.0015 Å
• c: 17.555 ± 0.004 Å
• α: 90°
• β: 90.64 ± 0.03°
• γ: 90°
• Cell volume: 2115.6 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No