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Information card for entry 2107444
Preview
| Coordinates | 2107444.cif |
|---|---|
| Structure factors | 2107444.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione |
|---|---|
| Formula | C24 H34 O2 S2 |
| Calculated formula | C24 H34 O2 S2 |
| SMILES | C(Cc1ccc(s1)C(=O)CCC(=O)c1ccc(CCCCCC)s1)CCCC |
| Title of publication | Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model |
| Authors of publication | Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 75 - 86 |
| a | 5.047 ± 0.005 Å |
| b | 6.979 ± 0.006 Å |
| c | 16.333 ± 0.009 Å |
| α | 98.79 ± 0.16° |
| β | 93.52 ± 0.15° |
| γ | 95.39 ± 0.15° |
| Cell volume | 564.3 ± 0.9 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2107444.cif 2107444.hkl |
| 181885 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74. |
2107444.cif 2107444.hkl |
| 176609 | 2016-02-17 | cif/ Updating files of 2107444 Original log message: Adding full bibliography for 2107444.cif. |
2107444.cif 2107444.hkl |
| 176558 | 2016-02-17 | cif/ Updating files of 2107444 Original log message: Adding full bibliography for 2107444.cif. |
2107444.cif 2107444.hkl |
| 174995 | 2016-01-25 | cif/ hkl/ Adding structures of 2107444 via cif-deposit CGI script. |
2107444.cif 2107444.hkl |
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Users of the data should acknowledge the original authors of the
structural data.