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Information card for entry 2228315
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| Coordinates | 2228315.cif |
|---|---|
| Structure factors | 2228315.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1-(Chloromethyl)benzotriazole |
|---|---|
| Chemical name | 1-Chloromethyl-1<i>H</i>-1,2,3-benzotriazole |
| Formula | C7 H6 Cl N3 |
| Calculated formula | C7 H6 Cl N3 |
| SMILES | ClCn1nnc2c1cccc2 |
| Title of publication | 1-Chloromethyl-1<i>H</i>-1,2,3-benzotriazole |
| Authors of publication | Zhu, Xue-wen; Zhang, Ying-Jun; Zhang, Chun-Xia; Li, Gang-Sen; Qian, Heng-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3173 |
| a | 7.5081 ± 0.0017 Å |
| b | 9.6045 ± 0.0014 Å |
| c | 10.984 ± 0.002 Å |
| α | 90° |
| β | 108.49 ± 0.02° |
| γ | 90° |
| Cell volume | 751.2 ± 0.3 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.7107 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. |
2228315.cif 2228315.hkl |
| 181204 | 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 2/22/83. |
2228315.cif 2228315.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. |
2228315.cif 2228315.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228315.cif 2228315.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. | 2228315.cif 2228315.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228315.cif 2228315.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228315.cif 2228315.hkl |
| 5775 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228312, 2228313, 2228314, 2228315, 2228316, 2228317, 2228318, 2228319, 2228320, 2228321 via cif-deposit CGI script. |
2228315.cif |
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Users of the data should acknowledge the original authors of the
structural data.