Crystallography Open Database

Information card for entry 7129912

Preview

Coordinates	7129912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H48 F12 I12 N6
Calculated formula	C72 H48 F12 I12 N6
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.N\1=C/c2cc(/C=N/Cc3c(c4c(c(C/N=C/c5cc(/C=N/Cc6c(c(C1)c(c(c6C)C/N=C/c1cccc(/C=N/C4)c1)C)C)ccc5)c3C)C)C)ccc2
Title of publication	Supramolecular Networks by Imine Halogen Bonding
Authors of publication	Nieland, Esther; Komisarek, Daniel; Hohloch, Stephan; Wurst, Klaus; Vasylyeva, Vera; Weingart, Oliver; Schmidt, Bernd M.
Journal of publication	Chemical Communications
Year of publication	2022
a	15.1876 ± 0.0003 Å
b	15.3098 ± 0.0002 Å
c	23.9698 ± 0.0004 Å
α	89.922 ± 0.001°
β	85.674 ± 0.001°
γ	60.309 ± 0.002°
Cell volume	4823.73 ± 0.17 Å³
Cell temperature	99.98 ± 0.16 K
Ambient diffraction temperature	99.98 ± 0.16 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	0.0504
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274133 (current)	2022-03-31	cif/ Adding structures of 7129909, 7129910, 7129911, 7129912 via cif-deposit CGI script.	7129912.cif