Crystallography Open Database

Information card for entry 1568077

Preview

Coordinates	1568077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H30 F16 N2 O2 S8
Calculated formula	C48 H16 F16 S8
SMILES	S1c2c(c(c(c(c2F)F)Sc2ccc(Sc3c(c(c(Sc4ccc(Sc5c(c(c(Sc6ccc(Sc7c(c(c(Sc8ccc1cc8)c(c7F)F)F)F)cc6)c(c5F)F)F)F)cc4)c(c3F)F)F)F)cc2)F)F
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	19.8473 ± 0.0002 Å
b	19.8473 ± 0.0002 Å
c	13.1934 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5197.08 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	1568077.cif
279807	2022-12-09	cif/ Adding structures of 1568074, 1568075, 1568076, 1568077, 1568078, 1568079 via cif-deposit CGI script.	1568077.cif