Crystallography Open Database

Information card for entry 4112392

Preview

Coordinates	4112392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Cl4 N4 O4 S6
Calculated formula	C42 H50 Cl4 N4 O4 S6
Title of publication	Solid-State Packing of Conjugated Oligomers: From π-Stacks to the Herringbone Structure
Authors of publication	M. David Curtis; Jie Cao; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4318 - 4328
a	14.517 ± 0.002 Å
b	9.7011 ± 0.0013 Å
c	16.816 ± 0.002 Å
α	90°
β	99.82 ± 0.002°
γ	90°
Cell volume	2333.5 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
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	0.0529
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178894 (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 4/11/23.	4112392.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112392.cif
64780	2012-08-24	cif/ Adding structures of 4112392 via cif-deposit CGI script.	4112392.cif