Crystallography Open Database

Information card for entry 4033323

Preview

Coordinates	4033323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 F12 N4 O16 P2
Calculated formula	C60 H74 F12 N4 O16 P2
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	13.4306 ± 0.0004 Å
b	15.139 ± 0.0005 Å
c	17.0352 ± 0.0004 Å
α	100.24 ± 0.002°
β	110.402 ± 0.003°
γ	92.464 ± 0.003°
Cell volume	3173.95 ± 0.18 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.1165
Weighted residual factors for significantly intense reflections	0.3404
Weighted residual factors for all reflections included in the refinement	0.3822
Goodness-of-fit parameter for all reflections included in the refinement	1.48
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4033323.cif
204770	2018-01-06	cif/ Adding structures of 4033323 via cif-deposit CGI script.	4033323.cif