Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4127312
Preview
| Coordinates | 4127312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H52 Cl2 N6 O12 S12 |
|---|---|
| Calculated formula | C78.9999 H55.9998 Cl1.9998 N6 O12 S12 |
| Title of publication | Supramolecular Tessellations by a Rigid Naphthalene Diimide Triangle. |
| Authors of publication | Beldjoudi, Yassine; Narayanan, Ashwin; Roy, Indranil; Pearson, Tyler J.; Cetin, M. Mustafa; Nguyen, Minh T.; Krzyaniak, Matthew D.; Alsubaie, Fehaid M.; Wasielewski, Michael R.; Stupp, Samuel I.; Stoddart, J. Fraser |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 18.1136 ± 0.001 Å |
| b | 15.648 ± 0.0009 Å |
| c | 27.3059 ± 0.0015 Å |
| α | 90° |
| β | 91.229 ± 0.004° |
| γ | 90° |
| Cell volume | 7737.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 6 |
| 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 | 0.2057 |
| Residual factor for significantly intense reflections | 0.1947 |
| Weighted residual factors for significantly intense reflections | 0.372 |
| Weighted residual factors for all reflections included in the refinement | 0.378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219581 (current) | 2019-10-28 | cif/ Adding structures of 4127312 via cif-deposit CGI script. |
4127312.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.