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Information card for entry 1502304
Preview
| Coordinates | 1502304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 O6 S3 |
|---|---|
| Calculated formula | C27 H24 O6 S3 |
| SMILES | s1c(c2cc(cc(c2)c2sccc2C(=O)OCC)c2sccc2C(=O)OCC)c(cc1)C(=O)OCC |
| Title of publication | Synthesis and properties of novel C3-symmetric coplanar chromophores. |
| Authors of publication | Chen, Jia-Hong; Wang, Shao-An; Liu, Yi-Hung; Wong, Ken-Tsung |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 4168 - 4171 |
| a | 8.3376 ± 0.0002 Å |
| b | 10.1962 ± 0.0002 Å |
| c | 16.0046 ± 0.0003 Å |
| α | 77.913 ± 0.001° |
| β | 85.229 ± 0.001° |
| γ | 89.651 ± 0.001° |
| Cell volume | 1325.72 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1021 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
1502304.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. |
1502304.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502304.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502304.cif |
| 35607 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502304 via cif-deposit CGI script. |
1502304.cif |
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Users of the data should acknowledge the original authors of the
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