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Information card for entry 1554030
Preview
| Coordinates | 1554030.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Rubrene peroxide p-xylene monosolvate |
|---|---|
| Formula | C46 H33 O2 |
| Calculated formula | C46 H33 O2 |
| Title of publication | Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxide. |
| Authors of publication | Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 38 |
| Pages of publication | 7510 - 7518 |
| a | 11.1827 ± 0.0001 Å |
| b | 21.6777 ± 0.0003 Å |
| c | 13.4109 ± 0.0001 Å |
| α | 90° |
| β | 102.344 ± 0.001° |
| γ | 90° |
| Cell volume | 3175.85 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.41 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554030.cif |
| 236461 | 2019-11-24 | cif/ Adding structures of 1554030 via cif-deposit CGI script. |
1554030.cif |
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Users of the data should acknowledge the original authors of the
structural data.