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Information card for entry 2312007
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Coordinates | 2312007.cif |
---|---|
Original IUCr paper | HTML |
Common name | Rubrene |
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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 | 26.8106 ± 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 | 1.492 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
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/2312007.html
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Users of the data should acknowledge the original authors of the
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