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Information card for entry 2018286
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| Coordinates | 2018286.cif |
|---|---|
| Structure factors | 2018286.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,5-bis[(dihydroxyphosphoryl)methyl]-1,3-dithiol-2-one |
|---|---|
| Formula | C5 H8 O7 P2 S2 |
| Calculated formula | C5 H8 O7 P2 S2 |
| SMILES | C(C1SC(=O)SC=1CP(=O)(O)O)P(=O)(O)O |
| Title of publication | The dithiolene ligand and tetrathiafulvalene precursor molecules 4,5-bis(bromomethyl)-1,3-dithiol-2-one and 4,5-bis[(dihydroxyphosphoryl)methyl]-1,3-dithiol-2-one |
| Authors of publication | Arumugam, Kuppuswamy; Clark, Daniel Seth; Mague, Joel T.; Donahue, James P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o446 - o449 |
| a | 15.078 ± 0.003 Å |
| b | 8.1736 ± 0.0014 Å |
| c | 8.3628 ± 0.0015 Å |
| α | 90° |
| β | 99.188 ± 0.002° |
| γ | 90° |
| Cell volume | 1017.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0254 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 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 2/01/82. |
2018286.cif 2018286.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. |
2018286.cif 2018286.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018286.cif 2018286.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. | 2018286.cif 2018286.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018286.cif 2018286.hkl |
| 30894 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018285, 2018286 via cif-deposit CGI script. |
2018286.cif |
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Users of the data should acknowledge the original authors of the
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