Information card for entry 7712595

Structure parameters

• Formula: C21 H13 B Cl N O
• Calculated formula: C21 H13 B Cl N O
• SMILES: Clc1c2ccc[n]3c2c(O[B]23c3c(c4ccccc24)cccc3)cc1
• 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: 15.216 ± 0.012 Å
• b: 7.888 ± 0.006 Å
• c: 13.809 ± 0.011 Å
• α: 90°
• β: 96.18 ± 0.02°
• γ: 90°
• Cell volume: 1648 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3331
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No