Crystallography Open Database

Information card for entry 7241731

Preview

Coordinates	7241731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Ba2 N24 O30 S4
Calculated formula	C56 H48 Ba2 N24 O30 S4
Title of publication	Assemblies of cucurbit[6]uril-based coordination complexes with disulfonate ligands: from discrete complexes to one- and two-dimensional polymers
Authors of publication	Chen, Kai; Hua, Zi-Yi; Li, Ran; Peng, Yu-Ying; Zhu, Qiang Zhao; Zhao, Jiang-Lin; Redshaw, Carl
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	465 - 481
a	27.899 ± 0.003 Å
b	15.2073 ± 0.0016 Å
c	39.875 ± 0.005 Å
α	90°
β	106.296 ± 0.002°
γ	90°
Cell volume	16238 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
261625 (current)	2021-02-05	cif/ Updating files of 7241725, 7241726, 7241727, 7241728, 7241729, 7241730, 7241731, 7241732, 7241733 Original log message: Adding full bibliography for 7241725--7241733.cif.	7241731.cif
259729	2020-12-10	cif/ Adding structures of 7241725, 7241726, 7241727, 7241728, 7241729, 7241730, 7241731, 7241732, 7241733 via cif-deposit CGI script.	7241731.cif