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Information card for entry 7218936
Preview
| Coordinates | 7218936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-bis(4-cyanato-3-methoxyphenyl)ethane |
|---|---|
| Formula | C18 H16 N2 O4 |
| Calculated formula | C18 H16 N2 O4 |
| SMILES | c1(cc(c(cc1)OC#N)OC)CCc1cc(c(cc1)OC#N)OC |
| Title of publication | Renewable thermosetting resins and thermoplastics from vanillin |
| Authors of publication | Harvey, Benjamin G.; Guenthner, Andrew J.; Meylemans, Heather A.; Haines, Shannon R. L.; Lamison, Kevin R.; Groshens, Thomas J.; Cambrea, Lee R.; Davis, Matthew C.; Lai, William W. |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 1249 |
| a | 4.401 ± 0.0003 Å |
| b | 12.3035 ± 0.0009 Å |
| c | 14.8314 ± 0.0011 Å |
| α | 90° |
| β | 97.593 ± 0.001° |
| γ | 90° |
| Cell volume | 796.04 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218936.cif |
| 180520 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218936.cif |
| 133452 | 2015-03-06 | cif/ Updating files of 7218936, 7218937 Original log message: Adding full bibliography for 7218936--7218937.cif. |
7218936.cif |
| 127964 | 2014-11-28 | cif/ Adding structures of 7218936, 7218937 via cif-deposit CGI script. |
7218936.cif |
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Users of the data should acknowledge the original authors of the
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