Crystallography Open Database

Information card for entry 7228491

Preview

Coordinates	7228491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H115 Ba2 Cd Cl7 N24 O44
Calculated formula	C44 H50 Ba2 Cd Cl7 N24 O21
Title of publication	Coordination and supramolecular assemblies of Mono-hydroxylated octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in the presence of polychloride cadmium anions
Authors of publication	Shen, Fang-Fang; Zhao, Jiang-Lin; Chen, Kai; Xu, Jing; Wang, Yuan; Hua, Zi-Yi; Wu, Lu; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu
Journal of publication	CrystEngComm
Year of publication	2017
a	15.5481 ± 0.0009 Å
b	16.8984 ± 0.0011 Å
c	19.9892 ± 0.0014 Å
α	92.9 ± 0.002°
β	105.986 ± 0.002°
γ	117.084 ± 0.001°
Cell volume	4399.1 ± 0.5 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	0.1066
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197872 (current)	2017-06-16	cif/ Adding structures of 7228490, 7228491, 7228492, 7228493, 7228494 via cif-deposit CGI script.	7228491.cif