Crystallography Open Database

Information card for entry 7242831

Preview

Coordinates	7242831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F3 I3 N2
Calculated formula	C24 H16 F3 I3 N2
SMILES	n1ccc(cc1)c1c(C)cc(c(C)c1)c1ccncc1.c1(I)c(F)c(I)c(F)c(I)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	7.42 ± 0.0004 Å
b	17.8302 ± 0.001 Å
c	35.8919 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4748.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7242831.cif
265204	2021-05-14	cif/ Adding structures of 7242828, 7242829, 7242830, 7242831, 7242832, 7242833, 7242834 via cif-deposit CGI script.	7242831.cif