Crystallography Open Database

Information card for entry 4112393

Preview

Coordinates	4112393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N4 S4
Calculated formula	C20 H22 N4 S4
SMILES	c1(c(CC)nc(c2nc(cs2)CC)s1)c1c(CC)nc(c2nc(cs2)CC)s1
Title of publication	Solid-State Packing of Conjugated Oligomers: From π-Stacks to the Herringbone Structure
Authors of publication	M. David Curtis; Jie Cao; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4318 - 4328
a	22.497 ± 0.002 Å
b	5.3135 ± 0.0005 Å
c	18.5971 ± 0.0017 Å
α	90°
β	111.039 ± 0.001°
γ	90°
Cell volume	2074.9 ± 0.3 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 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	0.0391
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178894 (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 4/11/23.	4112393.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112393.cif
64781	2012-08-24	cif/ Adding structures of 4112393 via cif-deposit CGI script.	4112393.cif