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Information card for entry 1511981
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| Coordinates | 1511981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | OH1 |
|---|---|
| Chemical name | 2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile |
| Formula | C19 H18 N2 O |
| Calculated formula | C19 H18 N2 O |
| SMILES | Oc1ccc(cc1)/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C |
| Title of publication | Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations |
| Authors of publication | Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 18 |
| Pages of publication | 9416 |
| a | 15.3711 ± 0.0001 Å |
| b | 10.7478 ± 0.0001 Å |
| c | 9.5826 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1583.1 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511981.cif |
| 87163 | 2013-07-14 | cif/ Adding structures of 1511979, 1511980, 1511981 via cif-deposit CGI script. |
1511981.cif |
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Users of the data should acknowledge the original authors of the
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