Crystallography Open Database

Information card for entry 7224341

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Coordinates	7224341.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	wcz
Formula	C42 H90 Ba2 Cd Cl6 N24 O33
Calculated formula	C42 H48 Ba2 Cd Cl6 N24 O19
Title of publication	Methyl-substituted cucurbit[6]uril-based microporous supramolecular frameworks for highly selective Et2O/CH3OH adsorption
Authors of publication	Wang, Chuan-Zeng; Zhao, Wen-Xuan; Shen, Fang-Fang; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xiao, Xin; Tao, Zhu
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2112
a	14.998 ± 0.006 Å
b	18.882 ± 0.008 Å
c	27.686 ± 0.012 Å
α	90°
β	92.018 ± 0.006°
γ	90°
Cell volume	7836 ± 6 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1967
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2573
Weighted residual factors for all reflections included in the refinement	0.298
Goodness-of-fit parameter for all reflections included in the refinement	0.897
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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