Crystallography Open Database

Information card for entry 4518485

Preview

Coordinates	4518485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H104 O12
Calculated formula	C84 H104 O12
Title of publication	Highly Selective Separation of Isopropylbenzene and α-Methylstyrene by Nonporous Adaptive Crystals of Perbromoethylated Pillararene via Vapor- and Liquid-Phase Adsorptions.
Authors of publication	Zhu, Weijie; Li, Errui; Huang, Feihe
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	6
Pages of publication	7370 - 7376
a	12.8144 ± 0.0003 Å
b	12.8952 ± 0.0003 Å
c	13.416 ± 0.0003 Å
α	116.726 ± 0.001°
β	96.583 ± 0.001°
γ	101.93 ± 0.001°
Cell volume	1881.84 ± 0.08 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171.28 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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