Crystallography Open Database

Information card for entry 4110989

Preview

Coordinates	4110989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O2 S2
Calculated formula	C17 H18 O2 S2
SMILES	s1cc2CC3C4(OCCO4)C(Cc2c1)Cc1cscc1C3
Title of publication	Stacked Conjugated Oligomers as Molecular Models to Examine Interchain Interactions in Conjugated Materials
Authors of publication	Kurt M. Knoblock; Catherine J. Silvestri; David M. Collard
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13680 - 13681
a	7.537 ± 0.001 Å
b	15.69 ± 0.002 Å
c	12.4552 ± 0.0016 Å
α	90°
β	100.987 ± 0.003°
γ	90°
Cell volume	1445.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0844
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178880 (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 4/11/09.	4110989.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110989.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4110989.cif
60512	2012-06-15	cif/ Adding structures of 4110989 via cif-deposit CGI script.	4110989.cif