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Information card for entry 1556807
Preview
| Coordinates | 1556807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Rubrene |
|---|---|
| Formula | C42 H28 |
| Calculated formula | C42 H28 |
| SMILES | c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2c2ccccc2)cccc1)c1ccccc1 |
| Title of publication | Quantitative analysis of intermolecular interactions in orthorhombic rubrene. |
| Authors of publication | Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | Pt 5 |
| Pages of publication | 563 - 574 |
| a | 26.8106 ± 0.0003 Å |
| b | 7.1602 ± 0.0001 Å |
| c | 14.2029 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2726.52 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c e |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.502 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246059 (current) | 2019-12-26 | cif/ Adding structures of 1556806, 1556807 via cif-deposit CGI script. |
1556807.cif |
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Users of the data should acknowledge the original authors of the
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