Crystallography Open Database

Information card for entry 4132258

Preview

Coordinates	4132258.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	24.6748 ± 0.0018 Å
b	12.5778 ± 0.0009 Å
c	26.133 ± 0.003 Å
α	90°
β	116.649 ± 0.0018°
γ	90°
Cell volume	7248.9 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2159
Weighted residual factors for all reflections included in the refinement	0.2479
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
242254 (current)	2019-11-26	cif/ Adding structures of 4132258 via cif-deposit CGI script.	4132258.cif