Information card for entry 7008253

Structure parameters

• Formula: C80 H40 Cu2 N4 S8
• Calculated formula: C80 H40 Cu2 N4 S8
• SMILES: C1(N(CC)CC)=[S][Cu]2(S1)[S]=C(N(CC)CC)S2.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c%19c4c6c9c4c%19c%18c%15c%13c%104)c3c3c%17c4c%16c6c9c%10c(c%146)c%12c6c%12c%10c%10c%13c9c4c(c23)c%13c2c1c5c1c7c(c%12c%10c21)c8c%116.C1(N(CC)CC)=[S][Cu]2(S1)[S]=C(N(CC)CC)S2
• Title of publication: Synthesis, crystal structure and photoconductivity of the first [60]fullerene complex with metal diethyldithiocarbamate: {CuII(dedtc)2}2.C60.
• Authors of publication: Konarev, Dmitri V.; Kovalevsky, Andrey Y.; Lopatin, Dmitri V.; Umrikhin, Alexey V.; Yudanova, Evgeniya I.; Coppens, Philip; Lyubovskaya, Rimma N.; Saito, Gunzi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1821 - 1825
• a: 16.1948 ± 0.0008 Å
• b: 10.2552 ± 0.0005 Å
• c: 17.2192 ± 0.0009 Å
• α: 90°
• β: 102.504 ± 0.002°
• γ: 90°
• Cell volume: 2791.9 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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 all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No