Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312010
Preview
| Coordinates | 2312010.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Rubrene |
|---|---|
| Chemical name | 5,6,11,12-tetraphenyltetracene |
| Formula | C42 H28 |
| Calculated formula | C42 H28 |
| Title of publication | Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ |
| Authors of publication | Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B. |
| Journal of publication | Acta Crystallographica Section A Foundations and Advances |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 679 |
| 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 ± 1 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 (a-1/4,b-1/4,c) |
| Hall space group symbol | -C 2ac 2 (x+1/4,y+1/4,z) |
| Residual factor for all reflections | 0.0257 |
| Weighted residual factors for all reflections included in the refinement | 0.0333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.961 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2312010.cif |
| 246242 | 2019-12-27 | cif/ Adding structures of 2312005, 2312006, 2312007, 2312008, 2312009, 2312010, 2312011, 2312012, 2312013, 2312014, 2312015 via cif-deposit CGI script. |
2312010.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.