Information card for entry 4316092

Structure parameters

• Formula: C50 H84 Cu N2 S12
• Calculated formula: C50 H84 Cu N2 S12
• SMILES: [Cu]12(SC3=C(S1)SC(S3)=C1SC3=C(S1)CCC3)SC1SC(SC=1S2)=C1SC2=C(S1)CCC2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 15.62 ± 0.005 Å
• b: 19.867 ± 0.007 Å
• c: 20.005 ± 0.007 Å
• α: 90°
• β: 104.265 ± 0.005°
• γ: 90°
• Cell volume: 6017 ± 4 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No