Crystallography Open Database

Information card for entry 7056778

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Coordinates	7056778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H76 N24 O44
Calculated formula	C36 H36 N24 O44
Title of publication	Highly selective absorption of polychloromethanes in perhydroxylated cucurbit[6]uril-based supramolecular assemblies
Authors of publication	Xia, Xi; Chen, Kai; Yao, Yu-Qing; Shan, Chun-Yan; Tao, Zhu; Zhang, Yun-Qian; Zhou, QingDi; Wei, Gang
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	2
Pages of publication	802
a	11.3453 ± 0.0013 Å
b	12.5873 ± 0.0015 Å
c	13.3419 ± 0.0016 Å
α	61.922 ± 0.004°
β	83.098 ± 0.004°
γ	69.125 ± 0.004°
Cell volume	1568.1 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.3087
Weighted residual factors for all reflections included in the refinement	0.328
Goodness-of-fit parameter for all reflections included in the refinement	1.479
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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