Crystallography Open Database

Information card for entry 4033325

Preview

Coordinates	4033325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 F6 N2 O17
Calculated formula	C46 H58 F6 N2 O17
SMILES	O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)CO)cc(c2)CO.[n+]12ccccc1c1[n+](cccc1)CC2.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].O
Title of publication	Pseudocryptand Hosts for Paraquats and Diquats.
Authors of publication	Jones, Jason W.; Price, Jr, Terry L; Huang, Feihe; Zakharov, Lev; Rheingold, Arnold L.; Slebodnick, Carla; Gibson, Harry W.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	823 - 834
a	11.2302 ± 0.0013 Å
b	9.7297 ± 0.0011 Å
c	21.768 ± 0.002 Å
α	90°
β	97.322 ± 0.009°
γ	90°
Cell volume	2359.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
227559 (current)	2019-11-12	cif/ Updating files of 4033323, 4033324, 4033325 Original log message: Adding full bibliography for 4033323--4033325.cif.	4033325.cif
204772	2018-01-06	cif/ Adding structures of 4033325 via cif-deposit CGI script.	4033325.cif