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Information card for entry 2232284
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| Coordinates | 2232284.cif |
|---|---|
| Structure factors | 2232284.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate |
|---|---|
| Formula | C9 H9 Cl N3 O1.5 |
| Calculated formula | C9 H9 Cl N3 O1.5 |
| SMILES | Clc1cccc(n2nnc(c2)CO)c1.O |
| Title of publication | [1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate |
| Authors of publication | Boechat, Nübia; de Ferreira, Maria; Bastos, Monica M.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2934 - o2935 |
| a | 6.0078 ± 0.0004 Å |
| b | 7.4897 ± 0.0004 Å |
| c | 22.3145 ± 0.0015 Å |
| α | 88.818 ± 0.004° |
| β | 89.901 ± 0.002° |
| γ | 80.493 ± 0.004° |
| Cell volume | 990.07 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2232284.cif 2232284.hkl |
| 181244 | 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 2/23/22. |
2232284.cif 2232284.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232284.cif 2232284.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232284.cif 2232284.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. | 2232284.cif 2232284.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232284.cif 2232284.hkl |
| 30939 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232284 via cif-deposit CGI script. |
2232284.cif |
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Users of the data should acknowledge the original authors of the
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