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Information card for entry 4030755
Preview
| Coordinates | 4030755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H30 O4 S |
|---|---|
| Calculated formula | C34 H30 O4 S |
| SMILES | S1C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)C=CC1=C(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Preparation, Structure, and Redox Behavior of Bis(diarylmethylene)dihydrothiophene and Its π-Extended Analogues. |
| Authors of publication | Takeda, Takashi; Akutagawa, Tomoyuki |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2455 - 2461 |
| a | 10.0009 ± 0.0003 Å |
| b | 11.547 ± 0.0003 Å |
| c | 13.2679 ± 0.0004 Å |
| α | 89.9142 ± 0.0016° |
| β | 70.0107 ± 0.0013° |
| γ | 72.5011 ± 0.0013° |
| Cell volume | 1364.45 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030755.cif |
| 178486 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07. |
4030755.cif |
| 132717 | 2015-03-04 | cif/ Adding structures of 4030755 via cif-deposit CGI script. |
4030755.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.