Crystallography Open Database

Information card for entry 4112422

Preview

Coordinates	4112422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentaerythritol-tetrakis(2,3,5,6-tetrafluoro-4iodophenyl)ether. 1,2-diaminoethane
Formula	C33 H24 F16 I4 N4 O4
Calculated formula	C33 H16 F16 I4 N4 O4
SMILES	C(COc1c(F)c(F)c(I)c(F)c1F)(COc1c(c(c(c(c1F)F)I)F)F)(COc1c(c(c(c(c1F)F)I)F)F)COc1c(F)c(F)c(I)c(F)c1F.NCCN.NCCN
Title of publication	Halogen Bonding and π...π Stacking Control Reactivity in the Solid State
Authors of publication	Tullio Caronna; Rosalba Liantonio; Thomas A. Logothetis; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4500 - 4501
a	22.805 ± 0.005 Å
b	15.455 ± 0.003 Å
c	15.417 ± 0.003 Å
α	90°
β	129.68 ± 0.03°
γ	90°
Cell volume	4182 ± 2 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	0.0571
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178895 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112422.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112422.cif
64811	2012-08-24	cif/ Adding structures of 4112422 via cif-deposit CGI script.	4112422.cif