Crystallography Open Database

Information card for entry 4121206

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Structure parameters

Formula	C68 H76 Cl4 N6 O8
Calculated formula	C68 H76 Cl4 N6 O8
Title of publication	A Water-Soluble pH-Triggered Molecular Switch
Authors of publication	Sergio Grunder; Psaras L. McGrier; Adam C. Whalley; Megan M. Boyle; Charlotte Stern; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17691 - 17694
a	29.0878 ± 0.0006 Å
b	10.0431 ± 0.0002 Å
c	26.8906 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7855.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.1293
Weighted residual factors for significantly intense reflections	0.3903
Weighted residual factors for all reflections included in the refinement	0.419
Goodness-of-fit parameter for all reflections included in the refinement	1.59
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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