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Information card for entry 1519616
Preview
| Coordinates | 1519616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 I N O3 |
|---|---|
| Calculated formula | C11 H8 I N O3 |
| SMILES | ICCOC(=O)C(=C1C=CC(=O)C=C1)C#N |
| Title of publication | Twofold Helical Polymerization: Thermal Solid-State Polymerization of 7-Cyano-7-(2′-haloethoxycarbonyl)-1,4-benzoquinone Methides |
| Authors of publication | Itoh, Takahito; Tachino, Kyoko; Akira, Naoki; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Macromolecules |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 9 |
| Pages of publication | 2935 |
| a | 8.2224 ± 0.0003 Å |
| b | 9.2785 ± 0.0003 Å |
| c | 15.4339 ± 0.0007 Å |
| α | 90.007 ± 0.003° |
| β | 90.047 ± 0.003° |
| γ | 96.421 ± 0.003° |
| Cell volume | 1170.09 ± 0.08 Å3 |
| Cell temperature | 213.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.4875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.767 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519616.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1519616.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519616.cif |
| 140178 | 2015-07-05 | cif/ Updating files of 1519616, 1519617, 1519618, 1519619 Original log message: Adding full bibliography for 1519616--1519619.cif. |
1519616.cif |
| 136323 | 2015-05-13 | cif/ Adding structures of 1519616 via cif-deposit CGI script. |
1519616.cif |
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Users of the data should acknowledge the original authors of the
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