Crystallography Open Database

Information card for entry 1544655

Preview

Coordinates	1544655.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo[6]aramide/Paraquat complex
Chemical name	cyclo[6]aramide and paraquat hexafluoro phosphate
Formula	C90 H121 F6 N7 O18 P
Calculated formula	C90 H121 F6 N7 O18 P
Title of publication	Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced multipoint recognition for the highly efficient template-directed synthesis of rotaxanes.
Authors of publication	Li, Xiaowei; Yuan, Xiangyang; Deng, Pengchi; Chen, Lixi; Ren, Yi; Wang, Chengyuan; Wu, Lixin; Feng, Wen; Gong, Bing; Yuan, Lihua
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2091 - 2100
a	22.63 ± 0.008 Å
b	23.529 ± 0.009 Å
c	19.425 ± 0.007 Å
α	90°
β	112.979 ± 0.005°
γ	90°
Cell volume	9522 ± 6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1534
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2667
Goodness-of-fit parameter for all reflections included in the refinement	1.262
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
196360 (current)	2017-05-06	cif/ Updating files of 1544655, 1544656 Original log message: Adding full bibliography for 1544655--1544656.cif.	1544655.cif
193732	2017-03-05	cif/ Updating files of 1544655, 1544656 Original log message: Adding full bibliography for 1544655--1544656.cif.	1544655.cif
188636	2016-11-23	cif/ Adding structures of 1544655, 1544656 via cif-deposit CGI script.	1544655.cif