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Information card for entry 1502355
Preview
Coordinates | 1502355.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H50 S4 |
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Calculated formula | C48 H50 S4 |
SMILES | s1c(c2c3c4c5c(c2c2sc(cc2)CCCC)cccc5c(c(c4ccc3)c2sc(cc2)CCCC)c2sc(cc2)CCCC)ccc1CCCC |
Title of publication | Saddle Shaped Hexaaryl[a,c,fg,j,l,op]tetracenes from 4,5,9,10-Tetrafunctionalized Pyrenes |
Authors of publication | Zöphel, Lukas; Enkelmann, Volker; Rieger, Ralph; Müllen, Klaus |
Journal of publication | Organic Letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 17 |
Pages of publication | 4506 - 4509 |
a | 9.5284 ± 0.0006 Å |
b | 14.0861 ± 0.0007 Å |
c | 16.0076 ± 0.0009 Å |
α | 71.062 ± 0.004° |
β | 88.429 ± 0.003° |
γ | 80.284 ± 0.004° |
Cell volume | 2002.2 ± 0.2 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1014 |
Residual factor for significantly intense reflections | 0.0583 |
Weighted residual factors for all reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.0563 |
Weighted residual factors for all reflections included in the refinement | 0.0563 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1009 |
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/1502355.html
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Users of the data should acknowledge the original authors of the
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