Crystallography Open Database

Information card for entry 4128555

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Coordinates	4128555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H102 Cl3 O12
Calculated formula	C78 H84 Cl3 O12
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	26.441 ± 0.004 Å
b	12.5644 ± 0.0018 Å
c	25.776 ± 0.004 Å
α	90°
β	120.301 ± 0.008°
γ	90°
Cell volume	7393 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110.01 K
Number of distinct elements	4
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	0.1361
Residual factor for significantly intense reflections	0.1292
Weighted residual factors for significantly intense reflections	0.2839
Weighted residual factors for all reflections included in the refinement	0.2869
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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