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Information card for entry 2018824
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| Coordinates | 2018824.cif |
|---|---|
| Structure factors | 2018824.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Diethylbenzene |
|---|---|
| Formula | C10 H14 |
| Calculated formula | C10 H14 |
| SMILES | CCc1ccc(cc1)CC |
| Title of publication | The low-melting compounds 1,4-diethyl-, 1,2-diethyl- and ethylbenzene |
| Authors of publication | Yufit, Dmitry S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 273 - 276 |
| a | 9.0919 ± 0.0009 Å |
| b | 6.0956 ± 0.0006 Å |
| c | 8.9673 ± 0.0009 Å |
| α | 90° |
| β | 114.986 ± 0.004° |
| γ | 90° |
| Cell volume | 450.46 ± 0.08 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 K |
| Number of distinct elements | 2 |
| 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.2391 |
| Weighted residual factors for all reflections included in the refinement | 0.2771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180857 (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 2/01/88. |
2018824.cif 2018824.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. |
2018824.cif 2018824.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018824.cif 2018824.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018824.cif 2018824.hkl |
| 78770 | 2013-04-02 | cif/ Adding structures of 2018824, 2018825, 2018826 via cif-deposit CGI script. |
2018824.cif |
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Users of the data should acknowledge the original authors of the
structural data.