Crystallography Open Database

Information card for entry 4033324

Preview

Coordinates	4033324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H65 F6 N2 O15 P S
Calculated formula	C49 H65 F6 N2 O15 P S
SMILES	OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)CO.c1(c2cc[n+](cc2)C)cc[n+](cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
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	10.7404 ± 0.0005 Å
b	18.6914 ± 0.001 Å
c	26.8438 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5389 ± 0.5 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218.15 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1818
Residual factor for significantly intense reflections	0.1379
Weighted residual factors for significantly intense reflections	0.274
Weighted residual factors for all reflections included in the refinement	0.2986
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4033324.cif
204771	2018-01-06	cif/ Adding structures of 4033324 via cif-deposit CGI script.	4033324.cif