Information card for entry 1558749

Structure parameters

• Formula: C30 H20 B Br F2 N4 O
• Calculated formula: C30 H20 B Br F2 N4 O
• SMILES: Brc1cc(c2nc3c(c(c4ccccc4)n2)cccc3)c(OC)c(c1)C1=c2ccc[n]2[B](F)(F)n2cccc12
• Title of publication: Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents
• Authors of publication: Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 28
• Pages of publication: 15523 - 15532
• a: 13.918 ± 0.004 Å
• b: 10.44 ± 0.003 Å
• c: 17.24 ± 0.005 Å
• α: 90°
• β: 96.078 ± 0.007°
• γ: 90°
• Cell volume: 2491 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0931
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No