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Information card for entry 2233338
Preview
| Coordinates | 2233338.cif |
|---|---|
| Structure factors | 2233338.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,4,5-Tris(pyridin-4-yl)-1<i>H</i>-imidazole monohydrate |
|---|---|
| Formula | C18 H15 N5 O |
| Calculated formula | C18 H15 N5 O |
| SMILES | [nH]1c(nc(c1c1ccncc1)c1ccncc1)c1ccncc1.O |
| Title of publication | 2,4,5-Tris(pyridin-4-yl)-1<i>H</i>-imidazole monohydrate |
| Authors of publication | Wang, Shen-Tang; Che, Guang-Bo; Liu, Chun-Bo; Wang, Xing; Liu, Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o130 |
| a | 8.151 ± 0.0016 Å |
| b | 9.521 ± 0.0019 Å |
| c | 11.506 ± 0.002 Å |
| α | 103.8 ± 0.03° |
| β | 105.64 ± 0.03° |
| γ | 101.03 ± 0.03° |
| Cell volume | 803.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233338.cif 2233338.hkl |
| 201979 | 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. |
2233338.cif 2233338.hkl |
| 181255 | 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 2/23/33. |
2233338.cif 2233338.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. |
2233338.cif 2233338.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233338.cif 2233338.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. | 2233338.cif 2233338.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233338.cif 2233338.hkl |
| 32406 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233338 via cif-deposit CGI script. |
2233338.cif |
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Users of the data should acknowledge the original authors of the
structural data.