Crystallography Open Database

Information card for entry 7245541

Preview

Coordinates	7245541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 F12 I2
Calculated formula	C18 F12 I2
SMILES	Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(F)c(F)c(c1F)c1c(F)c(F)c(F)c(F)c1I
Title of publication	Co-crystallization studies of the syn- and anti-atropisomers of triphenyl-based perfluorinated halogen bond donors with halides
Authors of publication	Stoesser, Julian; Engelage, Elric; Huber, Stefan
Journal of publication	CrystEngComm
Year of publication	2022
a	8.204 ± 0.0004 Å
b	10.2959 ± 0.0005 Å
c	12.6309 ± 0.0006 Å
α	77.925 ± 0.004°
β	86.254 ± 0.004°
γ	68.455 ± 0.005°
Cell volume	970.32 ± 0.09 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278090 (current)	2022-09-23	cif/ Adding structures of 7245529, 7245530, 7245531, 7245532, 7245533, 7245534, 7245535, 7245536, 7245537, 7245538, 7245539, 7245540, 7245541, 7245542 via cif-deposit CGI script.	7245541.cif