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Information card for entry 2019829
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| Coordinates | 2019829.cif |
|---|---|
| Structure factors | 2019829.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzyl (<i>E</i>)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate |
|---|---|
| Formula | C17 H18 N2 O2 S2 |
| Calculated formula | C17 H18 N2 O2 S2 |
| SMILES | S=C(SCc1ccccc1)N/N=C/c1ccc(OC)c(c1)OC |
| Title of publication | Crystal structure of benzyl (E)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate |
| Authors of publication | Tan, Yew-Fung; Break, Mohammed Khaled bin; Tahir, M. Ibrahim M.; Khoo, Teng-Jin |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 238 |
| a | 9.6432 ± 0.0005 Å |
| b | 10.796 ± 0.001 Å |
| c | 16.1673 ± 0.001 Å |
| α | 90.899 ± 0.006° |
| β | 97.203 ± 0.005° |
| γ | 91.2 ± 0.006° |
| Cell volume | 1669.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for all reflections | 0.1055 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9887 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019829.cif 2019829.hkl |
| 180866 | 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 2/01/98. |
2019829.cif 2019829.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. |
2019829.cif 2019829.hkl |
| 130254 | 2015-02-01 | cif/ hkl/ Adding structures of 2019829 via cif-deposit CGI script. |
2019829.cif 2019829.hkl |
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Users of the data should acknowledge the original authors of the
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