Crystallography Open Database

Information card for entry 4134442

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Coordinates	4134442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H88 Cl N O12
Calculated formula	C71 H88 Cl N 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	26.798 ± 0.0009 Å
b	12.5063 ± 0.0004 Å
c	25.5113 ± 0.0009 Å
α	90°
β	119.089 ± 0.001°
γ	90°
Cell volume	7471.5 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.125
Residual factor for significantly intense reflections	0.1166
Weighted residual factors for significantly intense reflections	0.2949
Weighted residual factors for all reflections included in the refinement	0.2995
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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