Crystallography Open Database

Information card for entry 1565346

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Coordinates	1565346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H78 N O12
Calculated formula	C76 H78 N O12
Title of publication	Adsorptive Separation of Cyclohexanol and Cyclohexanone by Nonporous Adaptive Crystals of RhombicArene
Authors of publication	Zhao, Yong-Ye; xiao, hongyan; Tung, Chen-Ho; Wu, Li-Zhu; Cong, Huan
Journal of publication	Chemical Science
Year of publication	2021
a	20.0678 ± 0.0001 Å
b	15.8911 ± 0.0001 Å
c	25.6047 ± 0.0002 Å
α	90°
β	108.962 ± 0.001°
γ	90°
Cell volume	7722.23 ± 0.1 Å³
Cell temperature	170 ± 0.13 K
Ambient diffraction temperature	170 ± 0.13 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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