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Information card for entry 4105573
Preview
Coordinates | 4105573.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H13 O2 P S |
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Calculated formula | C20 H13 O2 P S |
SMILES | c1cccc2c1C1=C(c3ccccc3P1c1ccccc1)S2(=O)=O |
Title of publication | Dually Switchable Heterotetracenes: Addressing the Photophysical Properties and Self-Organization of the P-S System |
Authors of publication | Yi Ren; Thomas Baumgartner |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 1328 - 1340 |
a | 8.36 ± 0.0006 Å |
b | 9.691 ± 0.0005 Å |
c | 11.085 ± 0.0008 Å |
α | 67.738 ± 0.004° |
β | 83.274 ± 0.003° |
γ | 75.59 ± 0.004° |
Cell volume | 804.72 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0584 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1225 |
Weighted residual factors for all reflections included in the refinement | 0.1417 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
Diffraction radiation wavelength | 0.71073 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/4105573.html
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structural data.