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Information card for entry 1502396
Preview
| Coordinates | 1502396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H13 Cl N2 O5 |
|---|---|
| Calculated formula | C23 H13 Cl N2 O5 |
| SMILES | Clc1c2nc3c(nc2c(c2c1C(=O)c1c(C2=O)cccc1)C(=O)OC)ccc(OC)c3 |
| Title of publication | Quinoxaline-embedded polyacenoquinone esters: synthesis, electronic properties, and crystal structure. |
| Authors of publication | Chou, Teh-Chang; Lin, Kuen-Cheng; Kon-no, Masaru; Lee, Chih-Ching; Shinmyozu, Teruo |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 17 |
| Pages of publication | 4588 - 4591 |
| a | 8.672 ± 0.002 Å |
| b | 11.45 ± 0.003 Å |
| c | 18.265 ± 0.005 Å |
| α | 90° |
| β | 95.833 ± 0.005° |
| γ | 90° |
| Cell volume | 1804.2 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502396.cif |
| 176729 | 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. |
1502396.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502396.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502396.cif |
| 35695 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502396 via cif-deposit CGI script. |
1502396.cif |
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Users of the data should acknowledge the original authors of the
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