Crystallography Open Database

Information card for entry 7133252

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Coordinates	7133252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H68 Cl2 O13
Calculated formula	C60.9993 H67.9986 Cl1.9998 O12.9999
Title of publication	Separation of cyclohexanol from cyclohexanol/cyclohexene mixtures by crystals of pillar[6]arene containing three benzoquinone units.
Authors of publication	Liu, Rui; Li, Ming; Liu, Zhongwen; Hua, Bin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	59
Pages of publication	7626 - 7629
a	13.5991 ± 0.0002 Å
b	13.5991 ± 0.0002 Å
c	52.4778 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	8404.8 ± 0.2 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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