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Information card for entry 2233242
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| Coordinates | 2233242.cif |
|---|---|
| Structure factors | 2233242.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1<i>H</i>-1,2,4-Triazol-4-ium (3,4-dichlorophenyl)methanesulfonate |
|---|---|
| Formula | C9 H9 Cl2 N3 O3 S |
| Calculated formula | C9 H9 Cl2 N3 O3 S |
| SMILES | C(c1cc(c(cc1)Cl)Cl)S(=O)(=O)[O-].c1n[nH]c[nH+]1 |
| Title of publication | 1<i>H</i>-1,2,4-Triazol-4-ium (3,4-dichlorophenyl)methanesulfonate |
| Authors of publication | Zhang, Ling; Damu, Guri L. V.; Lv, Jing-Song; Geng, Rong-Xia; Zhou, Cheng-He |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o131 |
| a | 5.243 ± 0.0006 Å |
| b | 8.297 ± 0.0008 Å |
| c | 14.5656 ± 0.0015 Å |
| α | 94.33 ± 0.005° |
| β | 98.387 ± 0.006° |
| γ | 92.292 ± 0.005° |
| Cell volume | 624.22 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2233242.cif 2233242.hkl |
| 181254 | 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 2/23/32. |
2233242.cif 2233242.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. |
2233242.cif 2233242.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233242.cif 2233242.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. | 2233242.cif 2233242.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233242.cif 2233242.hkl |
| 32303 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233242 via cif-deposit CGI script. |
2233242.cif |
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Users of the data should acknowledge the original authors of the
structural data.