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Information card for entry 1549980
Preview
| Coordinates | 1549980.cif |
|---|---|
| Structure factors | 1549980.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene |
|---|---|
| Formula | C18 H14 O2 S |
| Calculated formula | C18 H14 O2 S |
| SMILES | s1c2c(cc3c(c2)cc(OC)c(OC)c3)c2c1cccc2 |
| Title of publication | 8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene |
| Authors of publication | Hemanathan, K.; Raja, R.; Murugesan, K. Sakthi |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181257 |
| a | 13.0062 ± 0.0009 Å |
| b | 5.9631 ± 0.0004 Å |
| c | 18.3801 ± 0.0014 Å |
| α | 90° |
| β | 104.019 ± 0.007° |
| γ | 90° |
| Cell volume | 1383.05 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549980.cif 1549980.hkl |
| 211119 | 2018-09-22 | cif/ hkl/ Adding structures of 1549980 via cif-deposit CGI script. |
1549980.cif 1549980.hkl |
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Users of the data should acknowledge the original authors of the
structural data.