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Information card for entry 2311084
Preview
| Coordinates | 2311084.cif |
|---|---|
| Structure factors | 2311084.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H5 N O2 |
|---|---|
| Calculated formula | C6 H5 N O2 |
| SMILES | C(=O)(O)c1cnccc1 |
| 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 | 7.41 ± 0.03 Å |
| b | 11.692 ± 0.002 Å |
| c | 7.377 ± 0.011 Å |
| α | 90° |
| β | 114.45 ± 0.14° |
| γ | 90° |
| Cell volume | 582 ± 3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.4019 |
| Residual factor for significantly intense reflections | 0.3371 |
| Weighted residual factors for significantly intense reflections | 0.6328 |
| Weighted residual factors for all reflections included in the refinement | 0.6754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.216 |
| 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 |
2311084.cif 2311084.hkl |
| 181922 | 2016-04-06 | hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/10. |
2311084.cif 2311084.hkl |
| 181466 | 2016-04-04 | cif/ Updating files of 2311081, 2311082, 2311083, 2311084, 2311085 Original log message: Adding full bibliography for 2311081--2311085.cif. |
2311084.cif 2311084.hkl |
| 176233 | 2016-02-06 | cif/ hkl/ Adding structures of 2311081, 2311082, 2311083, 2311084, 2311085 via cif-deposit CGI script. |
2311084.cif 2311084.hkl |
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Users of the data should acknowledge the original authors of the
structural data.