Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231896
Preview
| Coordinates | 2231896.cif |
|---|---|
| Structure factors | 2231896.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(4-Fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran |
|---|---|
| Formula | C21 H15 F O S |
| Calculated formula | C21 H15 F O S |
| SMILES | S(c1c2cc(ccc2oc1c1ccccc1)c1ccc(F)cc1)C |
| Title of publication | 5-(4-Fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2742 |
| a | 10.6439 ± 0.0015 Å |
| b | 7.2006 ± 0.001 Å |
| c | 11.7226 ± 0.0017 Å |
| α | 90° |
| β | 115.396 ± 0.002° |
| γ | 90° |
| Cell volume | 811.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231896.cif 2231896.hkl |
| 181240 | 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 2/23/18. |
2231896.cif 2231896.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. |
2231896.cif 2231896.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231896.cif 2231896.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. | 2231896.cif 2231896.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231896.cif 2231896.hkl |
| 29158 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231896 via cif-deposit CGI script. |
2231896.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.