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Information card for entry 2108470
Preview
| Coordinates | 2108470.cif |
|---|---|
| Structure factors | 2108470.hkl |
| Original paper (by DOI) | HTML |
| Formula | C15 H12 N2 O |
|---|---|
| Calculated formula | C15 H12 N2 O |
| SMILES | NC(=O)N1c2ccccc2C=Cc2ccccc12 |
| Title of publication | Automated electron diffraction tomography ‒ development and applications |
| Authors of publication | Kolb, Ute; Krysiak, Yaşar; Plana-Ruiz, Sergi |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 463 - 474 |
| a | 7.534 Å |
| b | 11.15 Å |
| c | 13.917 Å |
| α | 90° |
| β | 92.94° |
| γ | 90° |
| Cell volume | 1167.55 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 | 0.4994 |
| Residual factor for significantly intense reflections | 0.4385 |
| Weighted residual factors for significantly intense reflections | 0.8388 |
| Weighted residual factors for all reflections included in the refinement | 0.8689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.41 |
| Diffraction radiation wavelength | 0.0197 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217426 (current) | 2019-08-06 | cif/ hkl/ Adding structures of 2108470 via cif-deposit CGI script. |
2108470.cif 2108470.hkl |
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Users of the data should acknowledge the original authors of the
structural data.