Crystallography Open Database

Information card for entry 4504989

Preview

Coordinates	4504989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 I4 N6
Calculated formula	C26 H16 I4 N6
SMILES	IC(=C(I)I)I.n1c(c(nc(c1c1ccccn1)c1ccccn1)c1ccccn1)c1ccccn1
Title of publication	New Conformations and Binding Modes in Halogen-Bonded and Ionic Complexes of 2,3,5,6-Tetra(2‘-pyridyl)pyrazine
Authors of publication	Padgett, Clifford W.; Walsh, Rosa D.; Drake, Gregory W.; Hanks, Timothy W.; Pennington, William T.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	745
a	11.607 ± 0.004 Å
b	13.987 ± 0.006 Å
c	17.854 ± 0.005 Å
α	90°
β	92.41 ± 0.02°
γ	90°
Cell volume	2896 ± 1.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.0301
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179584 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49.	4504989.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504989.cif
50099	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504989 via cif-deposit CGI script.	4504989.cif