Crystallography Open Database

Information card for entry 4132256

Preview

Coordinates	4132256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H104 O12
Calculated formula	C82 H104 O12
SMILES	O(CC)c1c2cc(c(c1)Cc1c(OCC)cc(Cc3c(OCC)cc(Cc4cc(c(cc4OCC)Cc4c(OCC)cc(Cc5c(OCC)cc(C2)c(OCC)c5)c(OCC)c4)OCC)c(OCC)c3)c(OCC)c1)OCC.Cc1cc(ccc1)C.Cc1cc(ccc1)C
Title of publication	Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.
Authors of publication	Jie, Kecheng; Liu, Ming; Zhou, Yujuan; Little, Marc A.; Pulido, Angeles; Chong, Samantha Y.; Stephenson, Andrew; Hughes, Ashlea R.; Sakakibara, Fumiyasu; Ogoshi, Tomoki; Blanc, Frédéric; Day, Graeme M.; Huang, Feihe; Cooper, Andrew I.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	22
Pages of publication	6921 - 6930
a	12.867 ± 0.006 Å
b	13.018 ± 0.006 Å
c	13.291 ± 0.006 Å
α	95.741 ± 0.011°
β	116.713 ± 0.011°
γ	104.68 ± 0.011°
Cell volume	1863.8 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1421
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2494
Weighted residual factors for all reflections included in the refinement	0.2834
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242252 (current)	2019-11-26	cif/ Adding structures of 4132256 via cif-deposit CGI script.	4132256.cif