Crystallography Open Database

Information card for entry 4118401

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Coordinates	4118401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cu S12
Calculated formula	C16 H12 Cu S12
SMILES	C12=C(S[Cu]3(S1)SC1=C(S3)SC(=C3SC(=C(C)S3)C)S1)SC(S2)=C1SC(=C(C)S1)C
Title of publication	Single-Component Molecular Conductor [Cu(dmdt)2] with Three-Dimensionally Arranged Magnetic Moments Exhibiting a Coupled Electric and Magnetic Transition
Authors of publication	Biao Zhou; Yuki Idobata; Akiko Kobayashi; HengBo Cui; Reizo Kato; Rina Takagi; Kazuya Miyagawa; Kazushi Kanoda; Hayao Kobayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12724 - 12731
a	24.3004 ± 0.0019 Å
b	8.1645 ± 0.0007 Å
c	11.2542 ± 0.0008 Å
α	90°
β	92.045 ± 0.004°
γ	90°
Cell volume	2231.4 ± 0.3 Å³
Cell temperature	13 K
Ambient diffraction temperature	13 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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