Information card for entry 1558748

Structure parameters

• Formula: C29 H17 B Br F2 N5 O3
• Calculated formula: C29 H17 B Br F2 N5 O3
• 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: 6.876 ± 0.004 Å
• b: 13.044 ± 0.007 Å
• c: 15.177 ± 0.009 Å
• α: 72.972 ± 0.016°
• β: 79.164 ± 0.016°
• γ: 84.313 ± 0.018°
• Cell volume: 1276.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No