Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312005
Preview
Coordinates | 2312005.cif |
---|---|
Original IUCr paper | HTML |
Common name | Rubrene |
---|---|
Chemical name | 5,6,11,12-tetraphenyltetracene |
Formula | C42 H28 |
Calculated formula | C42 H28 |
SMILES | c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2c2ccccc2)cccc1)c1ccccc1 |
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 | 26.7972 ± 0.0003 Å |
b | 7.1617 ± 0.0001 Å |
c | 14.194 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2724.02 ± 0.06 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 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 significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.055 |
Goodness-of-fit parameter for all reflections | 1.57 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.57 |
Diffraction radiation probe | neutron |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2312005.html
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.