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Information card for entry 1558748
Preview
Coordinates | 1558748.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H17 B Br F2 N5 O3 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
257154 (current) | 2020-10-04 | cif/ Updating files of 1558746, 1558747, 1558748, 1558749 Original log message: Adding full bibliography for 1558746--1558749.cif. |
1558748.cif |
254755 | 2020-08-04 | cif/ Adding structures of 1558746, 1558747, 1558748, 1558749 via cif-deposit CGI script. |
1558748.cif |
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Users of the data should acknowledge the original authors of the
structural data.