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Information card for entry 2237463
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| Coordinates | 2237463.cif |
|---|---|
| Structure factors | 2237463.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(1<i>H</i>-Tetrazol-5-yl)benzene-1,3-diol |
|---|---|
| Formula | C7 H6 N4 O2 |
| Calculated formula | C7 H6 N4 O2 |
| SMILES | [nH]1nnnc1c1ccc(O)cc1O |
| Title of publication | 4-(1<i>H</i>-Tetrazol-5-yl)benzene-1,3-diol |
| Authors of publication | Kim, Youngjo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o380 |
| a | 16.109 ± 0.002 Å |
| b | 7.2931 ± 0.0011 Å |
| c | 12.8708 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1512.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1431 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2237463.cif 2237463.hkl |
| 181296 | 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 2/23/74. |
2237463.cif 2237463.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. |
2237463.cif 2237463.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237463.cif 2237463.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237463.cif 2237463.hkl |
| 78748 | 2013-04-02 | cif/ Adding structures of 2237463 via cif-deposit CGI script. |
2237463.cif |
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Users of the data should acknowledge the original authors of the
structural data.