Crystallography Open Database

Information card for entry 4118405

Preview

Coordinates	4118405.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	24.298 ± 0.0019 Å
b	8.1698 ± 0.0007 Å
c	11.3283 ± 0.0008 Å
α	90°
β	91.664 ± 0.004°
γ	90°
Cell volume	2247.8 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0541
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.271
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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