Crystallography Open Database

Information card for entry 7058043

Preview

Coordinates	7058043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H77 N25 O23
Calculated formula	C50 H55 N25 O23
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	12.598 ± 0.003 Å
b	15.562 ± 0.003 Å
c	31.223 ± 0.007 Å
α	90°
β	99.517 ± 0.004°
γ	90°
Cell volume	6037 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1235
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2523
Weighted residual factors for all reflections included in the refinement	0.2899
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
225008 (current)	2019-11-08	cif/ Updating files of 7058043, 7058044, 7058045 Original log message: Adding full bibliography for 7058043--7058045.cif.	7058043.cif
212571	2018-12-13	cif/ Adding structures of 7058043, 7058044, 7058045 via cif-deposit CGI script.	7058043.cif