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Information card for entry 2226958
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| Coordinates | 2226958.cif |
|---|---|
| Structure factors | 2226958.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Bis(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid) monohydrate |
|---|---|
| Formula | C20 H20 N6 O5 |
| Calculated formula | C20 H20 N6 O5 |
| SMILES | OC(=O)c1nnn(c1C)c1ccccc1.n1(c(c(nn1)C(=O)O)C)c1ccccc1.O |
| Title of publication | Bis(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid) monohydrate |
| Authors of publication | Lin, Jin Rui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1967 |
| a | 6.7419 ± 0.0013 Å |
| b | 15.842 ± 0.003 Å |
| c | 19.643 ± 0.004 Å |
| α | 90° |
| β | 99.82 ± 0.03° |
| γ | 90° |
| Cell volume | 2067.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226958.cif 2226958.hkl |
| 181190 | 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 2/22/69. |
2226958.cif 2226958.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. |
2226958.cif 2226958.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226958.cif 2226958.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. | 2226958.cif 2226958.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226958.cif 2226958.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226958.cif 2226958.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226958.cif |
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Users of the data should acknowledge the original authors of the
structural data.