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Information card for entry 2240547
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| Coordinates | 2240547.cif |
|---|---|
| Structure factors | 2240547.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>S</i>-Octyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate |
|---|---|
| Formula | C17 H26 N2 O S2 |
| Calculated formula | C17 H26 N2 O S2 |
| SMILES | S(C(=S)N/N=C/c1ccc(OC)cc1)CCCCCCCC |
| Title of publication | Crystal structure of <i>S</i>-octyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate |
| Authors of publication | Begum, M. S.; Zangrando, E.; Sheikh, M. C.; Miyatake, R.; Hossain, M. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o265 - o266 |
| a | 28.797 ± 0.0006 Å |
| b | 8.3715 ± 0.00015 Å |
| c | 15.6207 ± 0.0003 Å |
| α | 90° |
| β | 104.221 ± 0.0007° |
| γ | 90° |
| Cell volume | 3650.35 ± 0.12 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0354 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240547.cif 2240547.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240547.cif 2240547.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240547.cif 2240547.hkl |
| 135129 | 2015-04-08 | cif/ hkl/ Adding structures of 2240547 via cif-deposit CGI script. |
2240547.cif 2240547.hkl |
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Users of the data should acknowledge the original authors of the
structural data.