Crystallography Open Database

Information card for entry 4132263

Preview

Coordinates	4132263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137.88 H174.85 O20
Calculated formula	C137.896 H174.87 O20
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	14.0646 ± 0.0013 Å
b	21.414 ± 0.002 Å
c	21.8397 ± 0.0019 Å
α	76.973 ± 0.002°
β	84.468 ± 0.002°
γ	84.137 ± 0.002°
Cell volume	6356.6 ± 1 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 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	0.0901
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242259 (current)	2019-11-26	cif/ Adding structures of 4132263 via cif-deposit CGI script.	4132263.cif