Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311081
Preview
| Coordinates | 2311081.cif |
|---|---|
| Structure factors | 2311081.hkl |
| Original paper (by DOI) | HTML |
| Formula | C15 H12 N2 O |
|---|---|
| Calculated formula | C15 H12 N2 O |
| SMILES | c12N(c3c(C=Cc2cccc1)cccc3)C(=O)N |
| Title of publication | <i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector |
| Authors of publication | van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P. |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 236 - 242 |
| a | 7.578 ± 0.012 Å |
| b | 11.176 ± 0.002 Å |
| c | 13.991 ± 0.013 Å |
| α | 90° |
| β | 93.08 ± 0.06° |
| γ | 90° |
| Cell volume | 1183 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2803 |
| Residual factor for significantly intense reflections | 0.2545 |
| Weighted residual factors for significantly intense reflections | 0.5435 |
| Weighted residual factors for all reflections included in the refinement | 0.5564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.113 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195238 (current) | 2017-04-06 | cif/2 Fixing a few Z values and formulae |
2311081.cif 2311081.hkl |
| 181922 | 2016-04-06 | hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/10. |
2311081.cif 2311081.hkl |
| 181466 | 2016-04-04 | cif/ Updating files of 2311081, 2311082, 2311083, 2311084, 2311085 Original log message: Adding full bibliography for 2311081--2311085.cif. |
2311081.cif 2311081.hkl |
| 176233 | 2016-02-06 | cif/ hkl/ Adding structures of 2311081, 2311082, 2311083, 2311084, 2311085 via cif-deposit CGI script. |
2311081.cif 2311081.hkl |
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.