Crystallography Open Database

Information card for entry 1553881

Preview

Coordinates	1553881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H112 Cl2 N28 O26
Calculated formula	C72 H84 N28 O22
Title of publication	Multiple noncovalent interaction constructed polymeric supramolecular crystals: recognition of butyl viologen by para-dicyclohexanocucurbit[6]uril and α,α′,δ,δ′-tetramethylcucurbit[6]uril
Authors of publication	Xiao, Zhi-You; Lin, Rui-Lian; Tao, Zhu; Liu, Qing-Yun; Liu, Jing-Xin; Xiao, Xin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2422
a	24.1839 ± 0.0009 Å
b	31.5567 ± 0.0009 Å
c	12.6112 ± 0.0003 Å
α	90°
β	104.99 ± 0.003°
γ	90°
Cell volume	9296.9 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.1978
Residual factor for significantly intense reflections	0.1121
Weighted residual factors for significantly intense reflections	0.2997
Weighted residual factors for all reflections included in the refinement	0.347
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
236118 (current)	2019-11-24	cif/ Adding structures of 1553881, 1553882 via cif-deposit CGI script.	1553881.cif