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Information card for entry 2019568
Preview
| Coordinates | 2019568.cif |
|---|---|
| Structure factors | 2019568.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[tris(1,2-benzoisothiazol-3-thionato-1,1-dioxide- κ<i>N</i>,κ<i>S</i>)(ethanol)bismuth(III)] ethanol hemisolvate |
|---|---|
| Formula | C47 H39 Bi2 N6 O14.5 S12 |
| Calculated formula | C47 H39 Bi2 N6 O14.5 S12 |
| Title of publication | An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts |
| Authors of publication | Dennehy, Mariana; Ferullo, Ricardo M.; Freire, Eleonora; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 627 - 631 |
| a | 8.1979 ± 0.0006 Å |
| b | 14.0424 ± 0.0016 Å |
| c | 14.1697 ± 0.001 Å |
| α | 70.779 ± 0.008° |
| β | 80.031 ± 0.006° |
| γ | 79.353 ± 0.008° |
| Cell volume | 1502.6 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1741 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019568.cif 2019568.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019568.cif 2019568.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. |
2019568.cif 2019568.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019568.cif 2019568.hkl |
| 119340 | 2014-07-05 | cif/ Updating files of 2019568 Original log message: Adding full bibliography for 2019568.cif. |
2019568.cif 2019568.hkl |
| 114580 | 2014-05-28 | cif/ hkl/ Adding structures of 2019568 via cif-deposit CGI script. |
2019568.cif 2019568.hkl |
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