Crystallography Open Database

Information card for entry 2238687

Preview

Coordinates	2238687.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>,<i>N</i>'-Bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)‒2,6-dinitrobenzoic acid (1/4)
Formula	C56 H38 N16 O36 S2
Calculated formula	C56 H38 N16 O36 S2
Title of publication	The co-crystal <i>N</i>,<i>N</i>'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)‒2,6-dinitrobenzoic acid (1/4)
Authors of publication	Arman, Hadi D.; Miller, Tyler; Poplaukhin, Pavel; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1506 - o1507
a	11.157 ± 0.002 Å
b	11.524 ± 0.003 Å
c	14.967 ± 0.004 Å
α	79.601 ± 0.018°
β	72.859 ± 0.017°
γ	61.237 ± 0.012°
Cell volume	1610.3 ± 0.7 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238687.cif
89646	2013-11-06	cif/ Adding structures of 2238687 via cif-deposit CGI script.	2238687.cif