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Information card for entry 2232717
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| Coordinates | 2232717.cif |
|---|---|
| Structure factors | 2232717.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium hydrogen sulfate |
|---|---|
| Formula | C8 H7 F3 N2 O4 S |
| Calculated formula | C8 H7 F3 N2 O4 S |
| SMILES | S(=O)(=O)(O)[O-].[nH]1c2c([nH+]c1C(F)(F)F)cccc2 |
| Title of publication | 2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium hydrogen sulfate |
| Authors of publication | Liu, Ming-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3473 |
| a | 9.4119 ± 0.0013 Å |
| b | 9.4119 ± 0.0013 Å |
| c | 21.96 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1684.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
2232717.cif 2232717.hkl |
| 181249 | 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 2/23/27. |
2232717.cif 2232717.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232717.cif 2232717.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232717.cif 2232717.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. | 2232717.cif 2232717.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232717.cif 2232717.hkl |
| 31595 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232717 via cif-deposit CGI script. |
2232717.cif |
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Users of the data should acknowledge the original authors of the
structural data.