Information card for entry 7712594

Structure parameters

• Formula: C21 H12 B Cl2 N O
• Calculated formula: C21 H12 B Cl2 N O
• SMILES: [B]12(c3ccccc3c3ccccc13)[n]1cccc3c(cc(c(c13)O2)Cl)Cl
• Title of publication: 9-Borafluoren-9-yl and diphenylboron tetracoordinate complexes of F- and Cl-substituted 8-quinolinolato ligands: synthesis, molecular and electronic structures, fluorescence and application in OLED devices
• Authors of publication: Gomes, Pedro T.; Fialho, Carina B.; Cruz, Tiago Carpinteiro; Rodrigues, Ana I.; Calhorda, Maria José; Vieira Ferreira, Luís Filipe Filipe; Pander, Piotr Henryk; Dias, Fernando B.; Morgado, Jorge; Maçanita, António L.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.903 ± 0.002 Å
• b: 13.273 ± 0.002 Å
• c: 13.425 ± 0.003 Å
• α: 90°
• β: 103.851 ± 0.005°
• γ: 90°
• Cell volume: 1713.3 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No