Crystallography Open Database

Information card for entry 1503385

Preview

Coordinates	1503385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 S8
Calculated formula	C28 H22 S8
SMILES	S(C1=C(SC)SC(=Cc2ccc(cc2)C#CC#Cc2ccc(C=C3SC(=C(SC)S3)SC)cc2)S1)C
Title of publication	Acetylenic phenyldithiafulvene: a versatile synthon for TTFV-based macromolecules.
Authors of publication	Chen, Guang; Mahmud, Ilias; Dawe, Louise N.; Zhao, Yuming
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	704 - 707
a	5.352 ± 0.009 Å
b	7.214 ± 0.011 Å
c	35.96 ± 0.06 Å
α	90°
β	90.798 ± 0.017°
γ	90°
Cell volume	1388 ± 4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.3427
Weighted residual factors for all reflections included in the refinement	0.359
Goodness-of-fit parameter for all reflections included in the refinement	1.511
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1503385.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503385.cif
37258	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503385 via cif-deposit CGI script.	1503385.cif