Crystallography Open Database

Information card for entry 1506890

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Structure parameters

Formula	C12 H10 S3
Calculated formula	C12 H6 S3
SMILES	s1c2c3c(scc3)c3c(scc3)c2cc1
Title of publication	Planarized star-shaped oligothiophenes with enhanced pi-electron delocalization.
Authors of publication	Nicolas, Yohann; Blanchard, Philippe; Levillain, Eric; Allain, Magali; Mercier, Nicolas; Roncali, Jean
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	2
Pages of publication	273 - 276
a	8.8733 ± 0.0008 Å
b	11.502 ± 0.001 Å
c	11.502 ± 0.001 Å
α	90°
β	112.22 ± 0.01°
γ	90°
Cell volume	1086.73 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0803
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506890.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506890.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506890.cif
51525	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506890 via cif-deposit CGI script.	1506890.cif