Crystallography Open Database

Information card for entry 7224703

Preview

Coordinates	7224703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H130 Ba2 Cd Cl6 N24 O51
Calculated formula	C44 H52 Ba2 Cd Cl6 N24 O19
Title of publication	Coordination of alkaline-earth metal cations to a symmetrical octamethyl-substituted cucurbituril in the presence of polychlorido cadmium(ii) anions
Authors of publication	Shen, Fang-Fang; Wang, Chuan-Zeng; Zhao, Wen-Xuan; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4988
a	15.676 ± 0.003 Å
b	17.177 ± 0.004 Å
c	20.2 ± 0.004 Å
α	92.786 ± 0.003°
β	105.91 ± 0.003°
γ	116.818 ± 0.003°
Cell volume	4573.2 ± 1.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	0.818
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185204 (current)	2016-08-07	cif/ Updating files of 7224701, 7224702, 7224703 Original log message: Adding full bibliography for 7224701--7224703.cif.	7224703.cif
179639	2016-03-24	cif/ Adding structures of 7224701, 7224702, 7224703 via cif-deposit CGI script.	7224703.cif