Crystallography Open Database

Information card for entry 4316093

Preview

Coordinates	4316093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cu S12
Calculated formula	C18 H12 Cu S12
SMILES	C12=C(SC(=C3SC4=C(CCC4)S3)S2)S[Cu]2(S1)SC1=C(S2)SC(=C2SC3=C(CCC3)S2)S1
Title of publication	Single-Component Molecular Conductor [Cu(tmdt)2] Containing an Antiferromagnetic Heisenberg Chain
Authors of publication	Biao Zhou; Hiroyuki Yajima; Akiko Kobayashi; Yoshinori Okano; Hisashi Tanaka; Tetsuya Kumashiro; Eiji Nishibori; Hiroshi Sawa; Hayao Kobayashi
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6740 - 6747
a	6.4598 ± 0.0008 Å
b	7.3626 ± 0.0009 Å
c	12.1205 ± 0.0013 Å
α	91.064 ± 0.004°
β	96.755 ± 0.004°
γ	104.006 ± 0.004°
Cell volume	554.78 ± 0.11 Å³
Cell temperature	293.1 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 significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316093.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316093.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316093.cif
9269	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316093 via cif-deposit CGI script.	4316093.cif