Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233886
Preview
| Coordinates | 2233886.cif |
|---|---|
| Structure factors | 2233886.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methoxyphenyl)naphtho[2,3-<i>b</i>]thiophene |
|---|---|
| Formula | C19 H14 O S |
| Calculated formula | C18.99 H13.99 O S0.995 |
| SMILES | COc1ccc(cc1)c1c2ccccc2cc2c1scc2 |
| Title of publication | 4-(4-Methoxyphenyl)naphtho[2,3-<i>b</i>]thiophene |
| Authors of publication | Vasudhevan, S.; Puthilibai, G.; Karunakaran, R. Joel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o875 - o876 |
| a | 9.2961 ± 0.0005 Å |
| b | 15.9931 ± 0.0007 Å |
| c | 10.0896 ± 0.0006 Å |
| α | 90° |
| β | 104.58 ± 0.003° |
| γ | 90° |
| Cell volume | 1451.75 ± 0.13 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181260 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/38. |
2233886.cif 2233886.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233886.cif 2233886.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233886.cif 2233886.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233886.cif 2233886.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233886.cif 2233886.hkl |
| 51138 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233886 via cif-deposit CGI script. |
2233886.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.