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Information card for entry 1513261
Preview
| Coordinates | 1513261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3-dibutoxy-anthracene |
|---|---|
| Formula | C22 H26 O2 |
| Calculated formula | C22 H26 O2 |
| SMILES | c1c(c(cc2cc3ccccc3cc12)OCCCC)OCCCC |
| Title of publication | Striking Correlation between the Unusual Trigonal Crystal Packing and the Ability to Self-Assemble into Nanofibers of 2,3-Di-n-alkyloxyanthracenes† |
| Authors of publication | Olive, Alexandre G. L.; Raffy, Guillaume; Allouchi, Hassan; Léger, Jean-Michel; Del Guerzo, André; Desvergne, Jean-Pierre |
| Journal of publication | Langmuir |
| Year of publication | 2009 |
| Journal volume | 25 |
| Journal issue | 15 |
| Pages of publication | 8606 - 8614 |
| a | 14.6672 ± 0.0004 Å |
| b | 14.6672 ± 0.0004 Å |
| c | 46.706 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8701.6 ± 0.5 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.121 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513261.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513261.cif |
| 99179 | 2014-01-30 | cif/ Adding structures of 1513261 via cif-deposit CGI script. |
1513261.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.