Crystallography Open Database

Information card for entry 4128552

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Coordinates	4128552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H76 Cl2 O10
Calculated formula	C59 H76 Cl2 O10
Title of publication	<i>Cis</i>-<i>Trans</i> Selectivity of Haloalkene Isomers in Nonporous Adaptive Pillararene Crystals.
Authors of publication	Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	30
Pages of publication	11847 - 11851
a	42.9147 ± 0.0015 Å
b	15.7637 ± 0.0005 Å
c	16.3301 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11047.2 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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