Information card for entry 4115079

Structure parameters

• Formula: C48 H84 Cu N2 S12
• Calculated formula: C48 H84 Cu N2 S12
• SMILES: [Cu]12(SC3=C(S1)SC(S3)=C1SC(=C(S1)C)C)SC1=C(S2)SC(S1)=C1SC(=C(S1)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Conducting Crystal Based on A Single-Component Paramagnetic Molecule, [Cu(dmdt)2] (dmdt = Dimethyltetrathiafulvalenedithiolate)
• Authors of publication: Hisashi Tanaka; Hayao Kobayashi; Akiko Kobayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10002 - 10003
• a: 14.198 ± 0.002 Å
• b: 18.045 ± 0.003 Å
• c: 13.036 ± 0.002 Å
• α: 106.539 ± 0.002°
• β: 92.307 ± 0.002°
• γ: 110.798 ± 0.003°
• Cell volume: 2955.6 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.913
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No