Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116486
Preview
| Coordinates | 4116486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 N3 |
|---|---|
| Calculated formula | C15 H12 N3 |
| Title of publication | Side Group Interactions in a Polydiacetylene Single Crystal |
| Authors of publication | James L. Foley; Lian Li; Daniel J. Sandman; Michael J. Vela; Bruce M. Foxman; Rick Albro; Craig J. Eckhardt |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 7262 - 7263 |
| a | 4.9052 ± 0.0003 Å |
| b | 10.921 ± 0.001 Å |
| c | 11.833 ± 0.002 Å |
| α | 87.908 ± 0.011° |
| β | 86.45 ± 0.01° |
| γ | 83.132 ± 0.007° |
| Cell volume | 627.86 ± 0.13 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Goodness-of-fit parameter for significantly intense reflections | 0.976 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
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.