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Information card for entry 2239317
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| Coordinates | 2239317.cif |
|---|---|
| Structure factors | 2239317.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2,3-dichlorophenyl) disulfide |
|---|---|
| Formula | C12 H6 Cl4 S2 |
| Calculated formula | C12 H6 Cl4 S2 |
| SMILES | Clc1c(SSc2cccc(c2Cl)Cl)cccc1Cl |
| Title of publication | Bis(2,3-dichlorophenyl) disulfide |
| Authors of publication | Osorio-Yáñez, Rebeca Nayely; Crisóstomo-Lucas, Carmela; Santacruz-Juárez, Ericka; Reyes-Martínez, Reyna; Morales-Morales, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o529 |
| a | 7.7149 ± 0.001 Å |
| b | 7.7326 ± 0.0011 Å |
| c | 12.748 ± 0.002 Å |
| α | 91.472 ± 0.002° |
| β | 91.233 ± 0.003° |
| γ | 114.859 ± 0.002° |
| Cell volume | 689.37 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239317.cif 2239317.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239317.cif 2239317.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239317.cif 2239317.hkl |
| 109387 | 2014-04-11 | cif/ hkl/ Adding structures of 2239317 via cif-deposit CGI script. |
2239317.cif 2239317.hkl |
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Users of the data should acknowledge the original authors of the
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