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Information card for entry 4505850
Preview
| Coordinates | 4505850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H16 O3 S |
|---|---|
| Calculated formula | C14 H16 O3 S |
| SMILES | S(=O)(C)C.Oc1ccc(cc1)c1ccc(O)cc1 |
| Title of publication | Polymorphs of a 1:1 Cocrystal with Tunnel and Layer Structures: p,p‘-Biphenol/Dimethyl Sulfoxide |
| Authors of publication | Ahn, Shinbyoung; Kariuki, Benson M.; Harris, Kenneth D. M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2001 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 107 |
| a | 10.4405 ± 0.0011 Å |
| b | 10.3493 ± 0.0008 Å |
| c | 12.3209 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1331.3 ± 0.2 Å3 |
| Cell temperature | 248 ± 2 K |
| Ambient diffraction temperature | 248 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections | 0.096 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Goodness-of-fit parameter for all reflections | 1.113 |
| Goodness-of-fit parameter for significantly intense reflections | 1.115 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4505850.cif |
| 179594 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505850.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4505850.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505850.cif |
| 54201 | 2012-04-24 | cif/ Adding structures of 4505850 via cif-deposit CGI script. |
4505850.cif |
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Users of the data should acknowledge the original authors of the
structural data.