Crystallography Open Database

Information card for entry 4001576

Preview

Coordinates	4001576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 S4
Calculated formula	C13.58 H7.58 S3.58
SMILES	s1cccc1c1sc(cc1)c1sc2c(scc2)c1
Title of publication	Ring Fusion Effects on the Solid-State Properties of α-Oligothiophenes
Authors of publication	Zhang, Xinnan; Johnson, James P.; Kampf, Jeff W.; Matzger, Adam J.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	15
Pages of publication	3470
a	7.4265 ± 0.0011 Å
b	5.7172 ± 0.0008 Å
c	14.84 ± 0.002 Å
α	90°
β	102.336 ± 0.002°
γ	90°
Cell volume	615.54 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001576.cif
170537	2015-11-25	cif/4 Fixing Z and Z' values and formulae	4001576.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001576.cif
47638	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001576 via cif-deposit CGI script.	4001576.cif