Crystallography Open Database

Information card for entry 4113207

Preview

Coordinates	4113207.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	03138
Formula	C30 H30 N4 S3
Calculated formula	C30 H30 N4 S3
Title of publication	Preparation and Characterization of π-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital Calculations
Authors of publication	Daron E. Janzen; Michael W. Burand; Paul C. Ewbank; Ted M. Pappenfus; Hiroyuki Higuchi; Demetrio A. da Silva Filho; Victor G. Young; Jean-Luc Brédas; Kent R. Mann
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15295 - 15308
a	7.951 ± 0.003 Å
b	13.212 ± 0.004 Å
c	13.936 ± 0.004 Å
α	95.876 ± 0.006°
β	98.489 ± 0.006°
γ	97.492 ± 0.006°
Cell volume	1424.5 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
178903 (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 4/11/32.	4113207.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113207.cif
65629	2012-09-05	cif/ Adding structures of 4113207 via cif-deposit CGI script.	4113207.cif