Crystallography Open Database

Information card for entry 4122951

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Structure parameters

Formula	C56 H26 F24 O24 S8
Calculated formula	C56 H26 F24 O24 S8
SMILES	c1(ccc(cc1)c1c(cc(cc1)OS(=O)(=O)C(F)(F)F)c1cc(ccc1c1ccc(cc1c1cc(ccc1c1ccc(cc1c1cc(ccc1c1ccc(cc1)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	Enhanced Helical Folding of ortho-Phenylenes through the Control of Aromatic Stacking Interactions.
Authors of publication	Mathew, Sanyo; Crandall, Laura A.; Ziegler, Christopher J.; Hartley, C. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141117142844002
a	12.4294 ± 0.0013 Å
b	22.99 ± 0.003 Å
c	23.405 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6688 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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