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Information card for entry 4000785
Preview
| Coordinates | 4000785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | rubrene endoperoxide dioxane solvate |
|---|---|
| Chemical name | 5,6,11,12-tetraphenyl-5,6-epidioxytetracene dioxane solvate |
| Formula | C50 H44 O6 |
| Calculated formula | C50 H44 O6 |
| SMILES | O1CCOCC1.O1CCOCC1.c1ccc(cc1)c1c2ccccc2c(c2c1[C@]1(OO[C@]2(c2ccccc2)c2c1cccc2)c1ccccc1)c1ccccc1 |
| Title of publication | Oxidation Dynamics of Epitaxial Rubrene Ultrathin Films |
| Authors of publication | Fumagalli, Enrico; Raimondo, Luisa; Silvestri, Leonardo; Moret, Massimo; Sassella, Adele; Campione, Marcello |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 13 |
| Pages of publication | 3246 |
| a | 7.6249 ± 0.0006 Å |
| b | 11.1636 ± 0.0009 Å |
| c | 22.6554 ± 0.0019 Å |
| α | 101.703 ± 0.001° |
| β | 94.307 ± 0.001° |
| γ | 97.867 ± 0.001° |
| Cell volume | 1860 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4000785.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000785.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000785.cif |
| 34955 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4000785 via cif-deposit CGI script. |
4000785.cif |
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