Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545794
Preview
| Coordinates | 1545794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H78 N2 O2 S4 |
|---|---|
| Calculated formula | C68 H78 N2 O2 S4 |
| Title of publication | Effect of Cross-Conjugation on Derivatives of Benzoisoindigo, an Isoindigo Analogue with an Extended π-System |
| Authors of publication | Ganguly, Anindya; Zhu, Jianfeng; Kelly, Timothy L. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 17 |
| Pages of publication | 9110 |
| a | 6.024 ± 0.0002 Å |
| b | 12.4238 ± 0.0004 Å |
| c | 20.231 ± 0.0006 Å |
| α | 78.658 ± 0.002° |
| β | 86.669 ± 0.002° |
| γ | 78.084 ± 0.002° |
| Cell volume | 1452.31 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0956 |
| Weighted residual factors for significantly intense reflections | 0.2719 |
| Weighted residual factors for all reflections included in the refinement | 0.2978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545794.cif |
| 196161 | 2017-05-05 | cif/ Updating files of 1545794 Original log message: Adding full bibliography for 1545794.cif. |
1545794.cif |
| 195694 | 2017-04-23 | cif/ Adding structures of 1545794 via cif-deposit CGI script. |
1545794.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.