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Information card for entry 1559497
Preview
| Coordinates | 1559497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H44 B F2 N3 |
|---|---|
| Calculated formula | C47 H44 B F2 N3 |
| Title of publication | Excitation-Wavelength-Dependent Light-Induced Electron Transfer and Twisted Intramolecular Charge Transfer in <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline Functionalized Borondipyrromethenes. |
| Authors of publication | Gangada, Suneel; Ramnagar, Ramya Athira; Sangolkar, Akanksha Ashok; Pawar, Ravinder; Nanubolu, Jagadeesh Babu; Roy, Partha; Giribabu, Lingamallu; Chitta, Raghu |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2020 |
| Journal volume | 124 |
| Journal issue | 47 |
| Pages of publication | 9738 - 9750 |
| a | 13.5433 ± 0.0006 Å |
| b | 14.4891 ± 0.0007 Å |
| c | 20.497 ± 0.0009 Å |
| α | 90° |
| β | 105.986 ± 0.002° |
| γ | 90° |
| Cell volume | 3866.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1014 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1716 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559497.cif |
| 259529 | 2020-12-04 | cif/ Updating files of 1559497 Original log message: Adding full bibliography for 1559497.cif. |
1559497.cif |
| 259102 | 2020-11-12 | cif/ Adding structures of 1559497 via cif-deposit CGI script. |
1559497.cif |
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Users of the data should acknowledge the original authors of the
structural data.