Crystallography Open Database

Information card for entry 4504988

Preview

Coordinates	4504988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 I8 N6
Calculated formula	C24 H20 I8 N6
SMILES	c1(c2cccc[nH+]2)nc(c2cccc[nH+]2)c(c2cccc[nH+]2)nc1c1cccc[nH+]1.[I-].I[I-]I.[I-].I[I-]I
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	11.895 ± 0.002 Å
b	11.682 ± 0.002 Å
c	12.957 ± 0.002 Å
α	90°
β	94.23 ± 0.01°
γ	90°
Cell volume	1795.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0406
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4504988.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504988.cif
50098	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504988 via cif-deposit CGI script.	4504988.cif