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Information card for entry 2226111
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| Coordinates | 2226111.cif |
|---|---|
| Structure factors | 2226111.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-<i>tert</i>-Butyl-1<i>H</i>-isochromene-1-thione |
|---|---|
| Formula | C13 H14 O S |
| Calculated formula | C13 H14 O S |
| SMILES | S=c1oc(cc2c1cccc2)C(C)(C)C |
| Title of publication | 3-<i>tert</i>-Butyl-1<i>H</i>-isochromene-1-thione |
| Authors of publication | Khan, F. Nawaz; Manivel, P.; Roopan, S. Mohana; Hathwar, Venkatesha R.; Akkurt, Mehmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1470 |
| a | 43.2799 ± 0.0016 Å |
| b | 43.2799 ± 0.0016 Å |
| c | 6.9025 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11197.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1415 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181182 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226111.cif 2226111.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226111.cif 2226111.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226111.cif 2226111.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. | 2226111.cif 2226111.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226111.cif 2226111.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226111.cif 2226111.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226111.cif |
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Users of the data should acknowledge the original authors of the
structural data.