Information card for entry 7712597

Structure parameters

• Formula: C21 H14 B Cl2 N O
• Calculated formula: C21 H14 B Cl2 N O
• SMILES: [B]1(c2ccccc2)(c2ccccc2)[n]2cccc3c(cc(c(c23)O1)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: 8.9037 ± 0.0007 Å
• b: 17.9932 ± 0.0013 Å
• c: 11.0787 ± 0.0008 Å
• α: 90°
• β: 102.586 ± 0.004°
• γ: 90°
• Cell volume: 1732.2 ± 0.2 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: 0.0671
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No