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Information card for entry 4516855
Preview
| Coordinates | 4516855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 N2 O |
|---|---|
| Calculated formula | C11 H12 N2 O |
| SMILES | n1cn(cc1)CCOc1ccccc1 |
| Title of publication | From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution. |
| Authors of publication | Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1392 - 1399 |
| a | 5.5786 ± 0.0008 Å |
| b | 7.5398 ± 0.0011 Å |
| c | 23.223 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 976.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239594 (current) | 2019-11-24 | cif/ Adding structures of 4516855 via cif-deposit CGI script. |
4516855.cif |
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