Crystallography Open Database

Information card for entry 4503552

Preview

Coordinates	4503552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 S4
Calculated formula	C34 H26 S4
SMILES	c12ccccc1c(c1ccccc1c2C#Cc1ccc(SC)c(SC)c1)C#Cc1ccc(SC)c(SC)c1
Title of publication	CuCN Pillars Induce Face-to-Face π-Overlap of Anthracene-Based Thioether Molecules within a Hybrid Coordination Network
Authors of publication	Sun, Yan-Qiong; Tsang, Chun-Kwan; Xu, Zhengtao; Huang, Guo; He, Jun; Zhou, Xiao-Ping; Zeller, Matthias; Hunter, Allen D.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1468
a	10.9415 ± 0.0013 Å
b	9.5859 ± 0.0012 Å
c	13.986 ± 0.0017 Å
α	90°
β	112.608 ± 0.002°
γ	90°
Cell volume	1354.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0483
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503552.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503552.cif
41625	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503552, 4503553 via cif-deposit CGI script.	4503552.cif