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Information card for entry 2101910
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| Coordinates | 2101910.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C18 H15 N5 |
|---|---|
| Calculated formula | C18 H15 N5 |
| SMILES | N#CC(C#N)=C1C=CC(C=C1)=C(C#N)\C=C(N(CC)CC)/C#N |
| Title of publication | Structural Studies of a Series of Organic Non-Linear Optical Materials |
| Authors of publication | Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 812 - 821 |
| a | 7.615 ± 0.004 Å |
| b | 7.962 ± 0.004 Å |
| c | 14.74 ± 0.004 Å |
| α | 91.45 ± 0.04° |
| β | 96.93 ± 0.04° |
| γ | 118.03 ± 0.04° |
| Cell volume | 779.7 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections | 0.1158 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Goodness-of-fit parameter for all reflections | 1.031 |
| Goodness-of-fit parameter for significantly intense reflections | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.