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Information card for entry 2225429
Preview
| Coordinates | 2225429.cif |
|---|---|
| Structure factors | 2225429.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate |
|---|---|
| Formula | C10 H10 N4 O4 S |
| Calculated formula | C10 H10 N4 O4 S |
| SMILES | c1(c2cscn2)[nH]c2c(cccc2)[nH+]1.N(=O)(=O)[O-].O |
| Title of publication | 2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate |
| Authors of publication | Flores-Alamo, Marcos; González-Martínez, Sandra; Castillo-Blum, Silvia E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o812 |
| a | 7.614 ± 0.0003 Å |
| b | 16.313 ± 0.0005 Å |
| c | 10.099 ± 0.0003 Å |
| α | 90° |
| β | 102.731 ± 0.004° |
| γ | 90° |
| Cell volume | 1223.53 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225429.cif 2225429.hkl |
| 181175 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/54. |
2225429.cif 2225429.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225429.cif 2225429.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225429.cif 2225429.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. | 2225429.cif 2225429.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225429.cif 2225429.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225429.cif 2225429.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225429.cif |
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Users of the data should acknowledge the original authors of the
structural data.