Information card for entry 4331621

Structure parameters

• Formula: C174 H52 Cr2 N2 Pd S4
• Calculated formula: C174 H52 Cr2 N2 Pd S4
• SMILES: [cH]12[cH]3[Cr]456789%10%112([cH]1[cH]5[cH]6[cH]37)[cH]1[cH]4[cH]%11[cH]%10[cH]9[cH]81.c12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c4c2c4c(c(c%12%16)c8c7c54)c%17c%202)c2c%19c4c(c5c%14c(c7c8c%12c(c%14c(c%16c1c2c(c%12%16)c4c58)c3c6c9%14)c%107)c%11%13)c%15%18.[Pd]12([S]=C(N(Cc3ccccc3)Cc3ccccc3)S1)[S]=C(N(Cc1ccccc1)Cc1ccccc1)S2.[cH]12[cH]3[cH]4[cH]5[cH]6[cH]1[Cr]1789%1023456[cH]2[cH]%10[cH]9[cH]8[cH]7[cH]12.c12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c4c2c4c(c(c%12%16)c8c7c54)c%17c%202)c2c%19c4c(c5c%14c(c7c8c%12c(c%14c(c%16c1c2c(c%12%16)c4c58)c3c6c9%14)c%107)c%11%13)c%15%18
• Title of publication: Neutral and Ionic Complexes of C60with Metal Dibenzyldithiocarbamates. Reversible Dimerization of C60•-in Ionic Multicomponent Complex [CrI(C6H6)2•+]·(C60•-)·0.5[Pd(dbdtc)2]
• Authors of publication: Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 9547 - 9553
• a: 10.1819 ± 0.0018 Å
• b: 15.225 ± 0.003 Å
• c: 18.331 ± 0.003 Å
• α: 65.837 ± 0.003°
• β: 74.733 ± 0.003°
• γ: 76.867 ± 0.003°
• Cell volume: 2478.1 ± 0.8 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No