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Information card for entry 2232014
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| Coordinates | 2232014.cif |
|---|---|
| Structure factors | 2232014.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,4,6-Triisopropylphenyl)ethanone |
|---|---|
| Formula | C17 H26 O |
| Calculated formula | C17 H26 O |
| SMILES | CC(c1cc(cc(c1C(=O)C)C(C)C)C(C)C)C |
| Title of publication | 1-(2,4,6-Triisopropylphenyl)ethanone |
| Authors of publication | Blair, Amber D.; Hendsbee, Arthur D.; Masuda, Jason D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2731 |
| a | 5.859 ± 0.0012 Å |
| b | 20.248 ± 0.004 Å |
| c | 13.148 ± 0.003 Å |
| α | 90° |
| β | 92.568 ± 0.002° |
| γ | 90° |
| Cell volume | 1558.2 ± 0.6 Å3 |
| Cell temperature | 129 ± 2 K |
| Ambient diffraction temperature | 129 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (current) | 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 2/23/20. |
2232014.cif 2232014.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232014.cif 2232014.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232014.cif 2232014.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. | 2232014.cif 2232014.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232014.cif 2232014.hkl |
| 29303 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232014 via cif-deposit CGI script. |
2232014.cif |
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Users of the data should acknowledge the original authors of the
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