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Information card for entry 2018457
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| Coordinates | 2018457.cif |
|---|---|
| Structure factors | 2018457.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-(4,5-Dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol) |
|---|---|
| Formula | C18 H22 O2 |
| Calculated formula | C18 H22 O2 |
| SMILES | CC(C#Cc1cc(C)c(cc1C#CC(O)(C)C)C)(O)C |
| Title of publication | 4,4'-(4,5-Dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol): structural variation in vicinal dialkynols |
| Authors of publication | Bond, Marcus R.; Hathaway, Bruce A.; Kilgore, Uriah J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o179 - o182 |
| a | 8.472 ± 0.0001 Å |
| b | 22.7966 ± 0.0003 Å |
| c | 16.8592 ± 0.0002 Å |
| α | 90° |
| β | 93.886 ± 0.001° |
| γ | 90° |
| Cell volume | 3248.58 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018457.cif 2018457.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018457.cif 2018457.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018457.cif 2018457.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018457.cif 2018457.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. | 2018457.cif 2018457.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018457.cif 2018457.hkl |
| 55576 | 2012-05-05 | cif/ Adding structures of 2018457 via cif-deposit CGI script. |
2018457.cif |
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Users of the data should acknowledge the original authors of the
structural data.