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Information card for entry 2104943
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| Coordinates | 2104943.cif |
|---|---|
| Structure factors | 2104943.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | ethyl-<i>tert</i>-butyl ether |
|---|---|
| Chemical name | 2-ethoxy-2-methylpropane |
| Formula | C6 H14 O |
| Calculated formula | C6 H14 O |
| SMILES | CCOC(C)(C)C |
| Title of publication | Predicted and experimental crystal structures of ethyl-<i>tert</i>-butyl ether |
| Authors of publication | Hammer, Sonja M.; Alig, Edith; Fink, Lothar; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | 155 - 162 |
| a | 14.717 ± 0.0003 Å |
| b | 7.76462 ± 0.00017 Å |
| c | 6.22813 ± 0.00016 Å |
| α | 90° |
| β | 101.015 ± 0.0015° |
| γ | 90° |
| Cell volume | 698.59 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Goodness-of-fit parameter for all reflections | 2.714 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104943.cif 2104943.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104943.cif 2104943.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104943.cif 2104943.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104943.cif 2104943.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. | 2104943.cif 2104943.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104943.cif 2104943.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2104943.cif 2104943.hkl |
| 19255 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2104943 via cif-deposit CGI script. |
2104943.cif |
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Users of the data should acknowledge the original authors of the
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