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Information card for entry 2240458
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| Coordinates | 2240458.cif |
|---|---|
| Structure factors | 2240458.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-{1-[2-(Phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol |
|---|---|
| Formula | C20 H21 N3 O Se |
| Calculated formula | C20 H21 N3 O Se |
| SMILES | [Se](c1c(n2nnc(C3(O)CCCCC3)c2)cccc1)c1ccccc1 |
| Title of publication | Crystal structure of 1-{1-[2-(phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol |
| Authors of publication | Camargo, Leandro R. S.; Zukerman-Schpector, Julio; Deobald, Anna M.; Braga, Antonio L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o200 - o201 |
| a | 10.748 ± 0.0004 Å |
| b | 13.7497 ± 0.0006 Å |
| c | 13.8849 ± 0.0005 Å |
| α | 112.432 ± 0.004° |
| β | 92.889 ± 0.003° |
| γ | 104.059 ± 0.003° |
| Cell volume | 1816.28 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240458.cif 2240458.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240458.cif 2240458.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240458.cif 2240458.hkl |
| 132454 | 2015-02-26 | cif/ hkl/ Adding structures of 2240458 via cif-deposit CGI script. |
2240458.cif 2240458.hkl |
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Users of the data should acknowledge the original authors of the
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