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Information card for entry 2231968
Preview
| Coordinates | 2231968.cif |
|---|---|
| Structure factors | 2231968.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,7-Diethyl-4,10-diisopropyltetracene |
|---|---|
| Formula | C28 H32 |
| Calculated formula | C28 H32 |
| SMILES | CCc1ccc(c2c1cc1cc3c(ccc(c3cc1c2)CC)C(C)C)C(C)C |
| Title of publication | 1,7-Diethyl-4,10-diisopropyltetracene |
| Authors of publication | Kitamura, Chitoshi; Kano, Hiroyuki; Kawase, Takeshi; Kobayashi, Takashi; Naito, Hiroyoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2611 |
| a | 12.901 ± 0.004 Å |
| b | 5.057 ± 0.002 Å |
| c | 16.962 ± 0.006 Å |
| α | 90° |
| β | 106.513 ± 0.009° |
| γ | 90° |
| Cell volume | 1061 ± 0.7 Å3 |
| Cell temperature | 203 K |
| Ambient diffraction temperature | 203 K |
| Number of distinct elements | 2 |
| 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 | 0.1324 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.203 |
| Weighted residual factors for all reflections included in the refinement | 0.2824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231968.cif 2231968.hkl |
| 181241 | 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 2/23/19. |
2231968.cif 2231968.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. |
2231968.cif 2231968.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231968.cif 2231968.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. | 2231968.cif 2231968.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231968.cif 2231968.hkl |
| 29254 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231968 via cif-deposit CGI script. |
2231968.cif |
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Users of the data should acknowledge the original authors of the
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