Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311259
Preview
| Coordinates | 2311259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 N2 |
|---|---|
| Calculated formula | C21 H22 N2 |
| SMILES | CN1CC[C@]2(c3cc(ccc3C[C@@H]1[C@H]2C)C#N)c1ccccc1 |
| Title of publication | Use of intensity quotients and differences in absolute structure refinement. |
| Authors of publication | Parsons, Simon; Flack, Howard D.; Wagner, Trixie |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 3 |
| Pages of publication | 249 - 259 |
| a | 8.54 ± 0.002 Å |
| b | 11.086 ± 0.002 Å |
| c | 17.344 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1642 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245735 (current) | 2019-12-25 | cif/ Adding structures of 2311259 via cif-deposit CGI script. |
2311259.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.