Crystallography Open Database

Information card for entry 4516586

Preview

Coordinates	4516586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 F4 I2 N2 O2
Calculated formula	C34 H32 F4 I2 N2 O2
SMILES	c1cc(ccn1)/C=C/c1cc(c(/C=C/c2ccncc2)cc1OCCCC)OCCCC.Fc1c(I)c(F)c(F)c(I)c1F
Title of publication	Remarkable Role of C-I···N Halogen Bonding in Thixotropic 'Halo'gel Formation.
Authors of publication	Bhattacharjee, Subham; Bhattacharya, Santanu
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2016
Journal volume	32
Journal issue	17
Pages of publication	4270 - 4277
a	18.116 ± 0.014 Å
b	9.199 ± 0.006 Å
c	21.372 ± 0.015 Å
α	90°
β	110.25 ± 0.02°
γ	90°
Cell volume	3341 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4516586.html