Information card for entry 4328620

Structure parameters

• Formula: C160 H76 Cd2 I2 N12 S8
• Calculated formula: C160 H76 Cd2 I2 N12 S8
• SMILES: I[Cd]12([S]=C(S1)N(CC)CC)[S]=C(S2)N(CC)CC.I[Cd]12([S]=C(S1)N(CC)CC)[S]=C(S2)N(CC)CC.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.n1(c[n+](cc1)C)C.C12(c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10[C+]2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%10c3c9c3c%12c%18c9c%10c%17c%12c(c5c7c5c%12c%16c7c5c6c(c12)c(c%147)c%11%13)c%10c8c4c39)C12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10[C+]2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%10c3c9c3c%12c%18c9c%10c%17c%12c(c5c7c5c%12c%16c7c5c6c(c12)c(c%147)c%11%13)c%10c8c4c39
• Title of publication: Effect of the Cooling Rate on Dimerization of C60.- in Fullerene Salt (DMI+)2.(C60.-).{Cd(Et2NCS2)2I-}
• Authors of publication: Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3420 - 3426
• a: 15.9638 ± 0.0007 Å
• b: 16.1658 ± 0.0007 Å
• c: 21.4127 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90.424 ± 0.004°
• Cell volume: 5525.8 ± 0.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No