Crystallography Open Database

Information card for entry 4504987

Preview

Coordinates	4504987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 I10 N6
Calculated formula	C24 H18 I10 N6
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	11.0741 ± 0.0011 Å
b	11.6272 ± 0.0013 Å
c	15.2196 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1959.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	48
Hermann-Mauguin space group symbol	P n n n :2
Hall space group symbol	-P 2ab 2bc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	4504987.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504987.cif
50097	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504987 via cif-deposit CGI script.	4504987.cif