Crystallography Open Database

Information card for entry 4134047

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Coordinates	4134047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 O8
Calculated formula	C43 H48 O8
SMILES	C1c2c(c(c(cc2OC)OC)Cc2cc(c3cc(c(cc3)OCC)Cc3c(c1c(cc3OC)OC)OC)ccc2OCC)OC.c1ccccc1
Title of publication	Separation of Benzene and Cyclohexane by Nonporous Adaptive Crystals of Hybrid[3]arene.
Authors of publication	Zhou, Jiong; Yu, Guocan; Li, Qing; Wang, Mengbin; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	10.7525 ± 0.0003 Å
b	13.2311 ± 0.0004 Å
c	15.5424 ± 0.0004 Å
α	105.225 ± 0.001°
β	105.903 ± 0.001°
γ	108.352 ± 0.001°
Cell volume	1865.15 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0503
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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