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Information card for entry 2227962
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| Coordinates | 2227962.cif |
|---|---|
| Structure factors | 2227962.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Phenyl-2-(1<i>H</i>-tetrazol-1-yl)propanoic acid monohydrate |
|---|---|
| Formula | C10 H12 N4 O3 |
| Calculated formula | C10 H12 N4 O3 |
| SMILES | c1n(C(C(=O)O)Cc2ccccc2)nnn1.O |
| Title of publication | 3-Phenyl-2-(1<i>H</i>-tetrazol-1-yl)propanoic acid monohydrate |
| Authors of publication | Xiao, Jie; Zhao, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2690 |
| a | 24.001 ± 0.004 Å |
| b | 8.3769 ± 0.0019 Å |
| c | 5.7455 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1155.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (current) | 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 2/22/79. |
2227962.cif 2227962.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. |
2227962.cif 2227962.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227962.cif 2227962.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. | 2227962.cif 2227962.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227962.cif 2227962.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227962.cif 2227962.hkl |
| 4999 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227962 via cif-deposit CGI script. |
2227962.cif |
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Users of the data should acknowledge the original authors of the
structural data.