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Information card for entry 4023156
Preview
| Coordinates | 4023156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H12 S6 |
|---|---|
| Calculated formula | C12 H12 S6 |
| SMILES | S1C=CSC=CSC=CSC=CSC=CSC=C1 |
| Title of publication | Molecular Transformations of Unsaturated Thiacrown Ethers |
| Authors of publication | Takahiro Tsuchiya; Yosuke Okada; Toshio Shimizu; Kazunori Hirabayashi; Nobumasa Kamigata |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 76 - 80 |
| a | 9.121 Å |
| b | 9.651 Å |
| c | 18.764 Å |
| α | 100.96° |
| β | 101.06° |
| γ | 100.08° |
| Cell volume | 1552.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023156.cif |
| 178410 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/31. |
4023156.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023156.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023156.cif |
| 30730 | 2011-11-23 | cif/4 Fixing a couple of formulae |
4023156.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023156.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023156.cif |
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Users of the data should acknowledge the original authors of the
structural data.