Crystallography Open Database

Information card for entry 4132259

Preview

Coordinates	4132259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H94 O12
Calculated formula	C74 H94 O12
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	11.5241 ± 0.0009 Å
b	12.903 ± 0.0011 Å
c	22.5069 ± 0.0019 Å
α	90°
β	91.752 ± 0.002°
γ	90°
Cell volume	3345.1 ± 0.5 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
242255 (current)	2019-11-26	cif/ Adding structures of 4132259 via cif-deposit CGI script.	4132259.cif