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Information card for entry 2311264
Preview
| Coordinates | 2311264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 N2 |
|---|---|
| Calculated formula | C16 H18 N2 |
| SMILES | CN1[C@@H]2Cc3c[nH]c4cccc([C@H]2C=C(C1)C)c34 |
| 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 | 8.529 ± 0.002 Å |
| b | 12.793 ± 0.003 Å |
| c | 12.018 ± 0.003 Å |
| α | 90° |
| β | 94.386 ± 0.011° |
| γ | 90° |
| Cell volume | 1307.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245740 (current) | 2019-12-25 | cif/ Adding structures of 2311264 via cif-deposit CGI script. |
2311264.cif |
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Users of the data should acknowledge the original authors of the
structural data.