Crystallography Open Database

Information card for entry 1568078

Preview

Coordinates	1568078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H17 Cl3 F16 S8
Calculated formula	C49 H17 Cl3 F16 S8
Title of publication	Catalysis enabled synthesis, structures, and reactivities of fluorinated S<sub>8</sub>-corona[<i>n</i>]arenes (<i>n</i> = 8-12).
Authors of publication	Turley, Andrew T.; Hanson-Heine, Magnus W D; Argent, Stephen P.; Hu, Yaoyang; Jones, Thomas A.; Fay, Michael; Woodward, Simon
Journal of publication	Chemical science
Year of publication	2022
Journal volume	14
Journal issue	1
Pages of publication	70 - 77
a	6.7916 ± 0.0016 Å
b	13.818 ± 0.004 Å
c	15.064 ± 0.004 Å
α	78.57 ± 0.02°
β	81.39 ± 0.02°
γ	82.79 ± 0.02°
Cell volume	1363.3 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2063
Residual factor for significantly intense reflections	0.1755
Weighted residual factors for significantly intense reflections	0.4535
Weighted residual factors for all reflections included in the refinement	0.4768
Goodness-of-fit parameter for all reflections included in the refinement	2.287
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
281335 (current)	2023-03-04	cif/ Updating files of 1568074, 1568075, 1568076, 1568077, 1568078, 1568079 Original log message: Adding full bibliography for 1568074--1568079.cif.	1568078.cif
279807	2022-12-09	cif/ Adding structures of 1568074, 1568075, 1568076, 1568077, 1568078, 1568079 via cif-deposit CGI script.	1568078.cif