Crystallography Open Database

Information card for entry 1518366

Preview

Coordinates	1518366.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ksk1818
Formula	C74 H77 Cl4 Cs N4 O7
Calculated formula	C72.5 H73.5 Cl Cs N4 O7
Title of publication	Ion pair-induced conformational motion in calix[4]arene-strapped calix[4]pyrroles
Authors of publication	Kim, Sung Kuk; Lynch, Vincent M.; Hay, Benjamin P.; Kim, Jong Seung; Sessler, Jonathan L.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1404
a	28.4416 ± 0.0013 Å
b	17.3237 ± 0.0008 Å
c	28.5922 ± 0.0014 Å
α	90°
β	90.135 ± 0.003°
γ	90°
Cell volume	14087.7 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.3235
Residual factor for significantly intense reflections	0.1786
Weighted residual factors for significantly intense reflections	0.3976
Weighted residual factors for all reflections included in the refinement	0.4448
Goodness-of-fit parameter for all reflections included in the refinement	1.839
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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