Crystallography Open Database

Information card for entry 4134443

Preview

Coordinates	4134443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H92 Cl2 N2 O12
Calculated formula	C76 H92 Cl2 N2 O12
Title of publication	Separation of 2-Chloropyridine/3-Chloropyridine by Nonporous Adaptive Crystals of Pillararenes with Different Substituents and Cavity Sizes.
Authors of publication	Sheng, Xinru; Li, Errui; Zhou, Yujuan; Zhao, Run; Zhu, Weijie; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	13
Pages of publication	6360 - 6364
a	26.5236 ± 0.0008 Å
b	12.5602 ± 0.0004 Å
c	25.6641 ± 0.0011 Å
α	90°
β	119.075 ± 0.001°
γ	90°
Cell volume	7472.4 ± 0.5 Å³
Cell temperature	173.01 K
Ambient diffraction temperature	173.01 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2842
Weighted residual factors for all reflections included in the refinement	0.2947
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134443.html