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Information card for entry 7247673
Preview
| Coordinates | 7247673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | NIS-NHAc |
|---|---|
| Formula | C18 H18 N2 O S2 |
| Calculated formula | C18 H18 N2 O S2 |
| Title of publication | The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics. |
| Authors of publication | Xiao, Xiao; Mu, Tong; Sukhanov, Andrey A.; Zhou, Yihang; Yu, Peiran; Yu, Fabiao; Elmali, Ayhan; Zhao, Jianzhang; Karatay, Ahmet; Voronkova, Violeta K. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 46 |
| Pages of publication | 31667 - 31682 |
| a | 9.2114 ± 0.0004 Å |
| b | 13.4808 ± 0.0006 Å |
| c | 14.52 ± 0.0007 Å |
| α | 76.969 ± 0.002° |
| β | 75.035 ± 0.001° |
| γ | 72.648 ± 0.001° |
| Cell volume | 1640.93 ± 0.13 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288907 (current) | 2024-01-06 | cif/ Updating files of 7247673, 7247674 Original log message: Adding full bibliography for 7247673--7247674.cif. |
7247673.cif |
| 287275 | 2023-11-05 | cif/ Adding structures of 7247673, 7247674 via cif-deposit CGI script. |
7247673.cif |
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Users of the data should acknowledge the original authors of the
structural data.