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Information card for entry 2019537
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| Coordinates | 2019537.cif |
|---|---|
| Structure factors | 2019537.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-Bi[benzo[<i>b</i>]thiophene] |
|---|---|
| Formula | C16 H10 S2 |
| Calculated formula | C16 H10 S2 |
| SMILES | c1ccc2c(c1)sc(c2)c1cc2c(s1)cccc2 |
| Title of publication | 2,2'-Bi[benzo[<i>b</i>]thiophene]: an unexpected isolation of the benzo[<i>b</i>]thiophene dimer |
| Authors of publication | Cheung, Eugene Y.; Pennington, Lewis D.; Bartberger, Michael D.; Staples, Richard J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 547 - 549 |
| a | 5.8415 ± 0.0001 Å |
| b | 7.6197 ± 0.0001 Å |
| c | 14.2782 ± 0.0002 Å |
| α | 76.286 ± 0.001° |
| β | 81.118 ± 0.001° |
| γ | 88.699 ± 0.001° |
| Cell volume | 609.944 ± 0.016 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019537.cif 2019537.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019537.cif 2019537.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019537.cif 2019537.hkl |
| 119353 | 2014-07-05 | cif/ Updating files of 2019537 Original log message: Adding full bibliography for 2019537.cif. |
2019537.cif 2019537.hkl |
| 113042 | 2014-05-08 | cif/ hkl/ Adding structures of 2019537 via cif-deposit CGI script. |
2019537.cif 2019537.hkl |
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