Crystallography Open Database

Information card for entry 7242834

Preview

Coordinates	7242834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H16 F4 I2 N4
Calculated formula	C28 H16 F4 I2 N4
SMILES	c1(ccncc1)c1cc(c(cc1)c1ccncc1)/N=N/c1ccccc1.c1(I)c(F)c(F)c(I)c(F)c1F
Title of publication	Halogen-bonded one-dimensional chains of functionalized ditopic bipyridines co-crystallized with mono-, di-, and triiodofluorobenzenes
Authors of publication	Vulpe, Elena; Grosjean, Sylvain; Hassan, Zahid; Bulach, Véronique; Hosseini, Mir Wais; Bräse, Stefan
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	24
Pages of publication	4247 - 4251
a	12.3957 ± 0.0005 Å
b	17.8774 ± 0.0006 Å
c	13.0708 ± 0.0005 Å
α	90°
β	115.915 ± 0.001°
γ	90°
Cell volume	2605.26 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
267100 (current)	2021-07-05	cif/ Updating files of 7242828, 7242829, 7242830, 7242831, 7242832, 7242833, 7242834 Original log message: Adding full bibliography for 7242828--7242834.cif.	7242834.cif
265204	2021-05-14	cif/ Adding structures of 7242828, 7242829, 7242830, 7242831, 7242832, 7242833, 7242834 via cif-deposit CGI script.	7242834.cif