Crystallography Open Database

Information card for entry 4025173

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Structure parameters

Formula	C8 H4 N2 S2
Calculated formula	C8 H4 N2 S2
SMILES	c1sc2cc3c(cc2n1)scn3
Title of publication	Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors
Authors of publication	Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	495 - 497
a	3.8605 ± 0.0015 Å
b	16.025 ± 0.006 Å
c	6.053 ± 0.002 Å
α	90°
β	92.31 ± 0.005°
γ	90°
Cell volume	374.2 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0535
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025173.cif
178430	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51.	4025173.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025173.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025173.cif
10945	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025173 via cif-deposit CGI script.	4025173.cif