Information card for entry 4027272

Structure parameters

• Common name: Phenyl-TATA
• Chemical name: 4,8,12-Triphenyl-4,8,12-triazatriangulenium Tetrafluoroborate
• Formula: C37 H24 B F4 N3
• Calculated formula: C37 H24 B F4 N3
• SMILES: [B](F)(F)(F)[F-].[n+]1(c2c3c4c5c1cccc5n(c1c4c(n(c3ccc2)c2ccccc2)ccc1)c1ccccc1)c1ccccc1
• Title of publication: Base-Assisted One-Pot Synthesis of N,N',N"-Triaryltriazatriangulenium Dyes: Enhanced Fluorescence Efficiency by Steric Constraints
• Authors of publication: Peter Hammershøj; Thomas Just Sørensen; Bao-Hang Han; Bo W. Laursen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5606 - 5612
• a: 14.752 ± 0.004 Å
• b: 10.622 ± 0.006 Å
• c: 18.402 ± 0.007 Å
• α: 90 ± 0.05°
• β: 99.04 ± 0.02°
• γ: 90 ± 0.03°
• Cell volume: 2848 ± 2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No