Crystallography Open Database

Information card for entry 7245533

Preview

Coordinates	7245533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H18 Cl F24 I4 N3
Calculated formula	C45 H18 Cl F24 I4 N3
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.[Cl-].N(C1=C(C1=[N+](C)C)N(C)C)(C)C.Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(F)c(c(c1F)c1c(F)c(F)c(F)c(F)c1I)F
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	25.56024 ± 0.00012 Å
b	8.05461 ± 0.00004 Å
c	24.62605 ± 0.0001 Å
α	90°
β	91.1507 ± 0.0004°
γ	90°
Cell volume	5068.93 ± 0.04 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7245533.cif