Crystallography Open Database

Information card for entry 7058045

Preview

Coordinates	7058045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H84 Cd2 Cl8 N26 O24
Calculated formula	C50 H58 Cd2 Cl8 N26 O20
Title of publication	Encapsulation and removal of aniline by di-cyclohexanocucurbit[6]uril
Authors of publication	Zhang, Mingli; Shi, Hao; Meng, Di; Chen, Kai; Lin, Rui-Lian; Sun, Wen-Qi; Liu, Jing-Xin
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	3
Pages of publication	1487
a	13.9104 ± 0.0006 Å
b	17.3756 ± 0.0008 Å
c	15.4262 ± 0.0009 Å
α	90°
β	107.253 ± 0.002°
γ	90°
Cell volume	3560.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0841
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2126
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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