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Information card for entry 2230422
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| Coordinates | 2230422.cif |
|---|---|
| Structure factors | 2230422.hkl |
| Original IUCr paper | HTML |
| Common name | Benztriazolium picrate |
|---|---|
| Chemical name | 1<i>H</i>-1,2,3-benzotriazol-1-ium 2,4,6-trinitrophenolate |
| Formula | C12 H8 N6 O7 |
| Calculated formula | C12 H8 N6 O7 |
| SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c12ccccc1[nH+]n[nH]2 |
| Title of publication | Benzotriazolium picrate |
| Authors of publication | Zeng, Bo; Li, Ji; Wang, Guo-dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1464 |
| a | 14.4113 ± 0.0015 Å |
| b | 3.7608 ± 0.0004 Å |
| c | 24.941 ± 0.003 Å |
| α | 90° |
| β | 90.598 ± 0.002° |
| γ | 90° |
| Cell volume | 1351.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (current) | 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 2/23/04. |
2230422.cif 2230422.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. |
2230422.cif 2230422.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230422.cif 2230422.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. | 2230422.cif 2230422.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230422.cif 2230422.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230422.cif 2230422.hkl |
| 22407 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230422 via cif-deposit CGI script. |
2230422.cif |
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Users of the data should acknowledge the original authors of the
structural data.