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Information card for entry 1549518
Preview
| Coordinates | 1549518.cif |
|---|---|
| Structure factors | 1549518.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine |
|---|---|
| Formula | C17 H19 N |
| Calculated formula | C17 H19 N |
| SMILES | N1(/C(=C\2C=C(C=C2)c2ccccc2)C)CCCC1 |
| Title of publication | (<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine |
| Authors of publication | Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180764 |
| a | 6.7724 ± 0.0013 Å |
| b | 7.1774 ± 0.0014 Å |
| c | 26.793 ± 0.005 Å |
| α | 90° |
| β | 93.184 ± 0.003° |
| γ | 90° |
| Cell volume | 1300.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0806 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208142 (current) | 2018-06-05 | cif/ hkl/ Adding structures of 1549518 via cif-deposit CGI script. |
1549518.cif 1549518.hkl |
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Users of the data should acknowledge the original authors of the
structural data.