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Information card for entry 2235896
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| Coordinates | 2235896.cif |
|---|---|
| Structure factors | 2235896.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide |
|---|---|
| Formula | C9 H10 Cl N3 S |
| Calculated formula | C9 H10 Cl N3 S |
| SMILES | S=C(N/N=C(c1ccc(Cl)cc1)\C)N |
| Title of publication | (<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide |
| Authors of publication | Mendoza-Meroño, Rafael; García-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2309 |
| a | 9.276 ± 0.0002 Å |
| b | 13.999 ± 0.0003 Å |
| c | 8.397 ± 0.0002 Å |
| α | 90° |
| β | 97.448 ± 0.002° |
| γ | 90° |
| Cell volume | 1081.19 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235896.cif 2235896.hkl |
| 181280 | 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 2/23/58. |
2235896.cif 2235896.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. |
2235896.cif 2235896.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235896.cif 2235896.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. | 2235896.cif 2235896.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235896.cif 2235896.hkl |
| 65972 | 2012-09-06 | cif/ Adding structures of 2235896 via cif-deposit CGI script. |
2235896.cif |
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Users of the data should acknowledge the original authors of the
structural data.