Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228401
Preview
Coordinates | 7228401.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H32 N6 S2 |
---|---|
Calculated formula | C26 H32 N6 S2 |
Title of publication | Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules |
Authors of publication | Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui |
Journal of publication | Phys. Chem. Chem. Phys. |
Year of publication | 2017 |
a | 9.6442 ± 0.0003 Å |
b | 13.9072 ± 0.0004 Å |
c | 19.3218 ± 0.0006 Å |
α | 80.5235 ± 0.0016° |
β | 89.0924 ± 0.0016° |
γ | 79.1833 ± 0.0015° |
Cell volume | 2510.43 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.07 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.057 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.1226 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
197595 (current) | 2017-06-07 | cif/ Adding structures of 7228399, 7228400, 7228401 via cif-deposit CGI script. |
7228401.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.