Information card for entry 4316093

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 ų
• 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 Fobs: No