Crystallography Open Database

Information card for entry 4132257

Preview

Coordinates	4132257.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	11.1 ± 0.02 Å
b	12.196 ± 0.019 Å
c	14.06 ± 0.03 Å
α	93.34 ± 0.17°
β	94.55 ± 0.18°
γ	102.22 ± 0.16°
Cell volume	1849 ± 6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.3027
Residual factor for significantly intense reflections	0.1173
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	2.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242253 (current)	2019-11-26	cif/ Adding structures of 4132257 via cif-deposit CGI script.	4132257.cif