Crystallography Open Database

Information card for entry 4112421

Preview

Coordinates	4112421.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentaerythritol-tetrakis(2,3,5,6-tetrafluoro-4iodophenyl)ether. trans-1,2-(4-pyridyl)ethylene
Formula	C53 H28 F16 I4 N4 O4
Calculated formula	C53 H28 F16 I4 N4 O4
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	12.9 ± 0.002 Å
b	10.3505 ± 0.0017 Å
c	20.172 ± 0.003 Å
α	90°
β	97.446 ± 0.002°
γ	90°
Cell volume	2670.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4112421.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112421.cif
64810	2012-08-24	cif/ Adding structures of 4112421 via cif-deposit CGI script.	4112421.cif