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Information card for entry 2235834
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| Coordinates | 2235834.cif |
|---|---|
| Structure factors | 2235834.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide‒1-hydroxy-1<i>H</i>-benzotriazole (1/1) |
|---|---|
| Formula | C19 H16 N6 O2 |
| Calculated formula | C19 H16 N6 O2 |
| SMILES | n1(nn(c2ccccc12)=O)Cc1ccccc1.n1nn(c2ccccc12)O |
| Title of publication | 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide‒1-hydroxy-1<i>H</i>-benzotriazole (1/1) |
| Authors of publication | Selvarathy Grace, P.; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2399 |
| a | 11.2728 ± 0.0008 Å |
| b | 12.2354 ± 0.0005 Å |
| c | 13.1002 ± 0.0009 Å |
| α | 90° |
| β | 110.946 ± 0.003° |
| γ | 90° |
| Cell volume | 1687.47 ± 0.18 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235834.cif 2235834.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. |
2235834.cif 2235834.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235834.cif 2235834.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. | 2235834.cif 2235834.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235834.cif 2235834.hkl |
| 65895 | 2012-09-06 | cif/ Adding structures of 2235834 via cif-deposit CGI script. |
2235834.cif |
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Users of the data should acknowledge the original authors of the
structural data.