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Information card for entry 4035899
Preview
| Coordinates | 4035899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H19 Cl N2 |
|---|---|
| Calculated formula | C19 H19 Cl N2 |
| SMILES | [Cl-].N1([C@H]2[C@@H]([N+](=C1)C)C1c3ccccc3C2c2ccccc12)C |
| Title of publication | Influences of Phenyl Rings on NHC Ligands with Bicyclic Architectures. |
| Authors of publication | Ando, Shin; Miyata, Ryota; Matsunaga, Hirofumi; Ishizuka, Tadao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 1 |
| Pages of publication | 128 - 139 |
| a | 11.2159 ± 0.0003 Å |
| b | 12.4494 ± 0.0004 Å |
| c | 12.6863 ± 0.0005 Å |
| α | 71.2729 ± 0.0009° |
| β | 77.0254 ± 0.001° |
| γ | 69.4681 ± 0.0009° |
| Cell volume | 1558.5 ± 0.09 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227298 (current) | 2019-11-11 | cif/ Adding structures of 4035898, 4035899 via cif-deposit CGI script. |
4035899.cif |
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Users of the data should acknowledge the original authors of the
structural data.