Information card for entry 1558747

Structure parameters

• Formula: C29 H17 B Br Cl F2 N4 O
• Calculated formula: C29 H17 B Br Cl F2 N4 O
• SMILES: Brc1cc(c(O)c(c2nc(c3ccccc3)c3cc(Cl)ccc3n2)c1)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2
• 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: 6.8135 ± 0.0007 Å
• b: 12.7688 ± 0.0013 Å
• c: 15.1104 ± 0.0016 Å
• α: 72.734 ± 0.003°
• β: 81.142 ± 0.003°
• γ: 85.188 ± 0.003°
• Cell volume: 1239.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No