Information card for entry 4081048

Structure parameters

• Formula: C182 H48 Cl4 Co2 N2 P2
• Calculated formula: C182.003 H48 Cl4 Co2 N2 P2
• SMILES: [Co]123([c]45c6[c]78[Co]9([c]%108c8c%11c6c6c%12[c]15c1c5c%13c4c7c4c7c%10c%10c8c8c%14c%11c6c6c%11c%12c1c1c%12c5c5c%13c4c4c7c7c%10c%10c8c8c%14c6c6c%11c1c1c%12c%11c5c4c4c7c%10c5c(c%114)c1c6c85)([c]14c5[c]62c2c1c1c7c8[c]94c4c9c5c5c%10[c]36c3c6c2c2c1c1c7c7c%11c8c4c4c8c9c5c5c9c%10c3c3c%10c6c2c2c1c1c7c6c%11c4c4c8c5c5c9c3c3c%10c2c1c1c3c5c4c61)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#Cc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#Cc1ccccc1.Clc1ccccc1Cl.Clc1c(Cl)cccc1
• Title of publication: Magnetic Coupling in the Fullerene Dimer {Co(Ph3P)(C6H5CN)}2(μ2-η2:η2-C60)2with Two Zerovalent Cobalt Atoms as Bridges
• Authors of publication: Konarev, Dmitri V.; Troyanov, Sergey I.; Nakano, Yoshiaki; Ustimenko, Ksenya A.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4038
• a: 13.4451 ± 0.0007 Å
• b: 17.6859 ± 0.0009 Å
• c: 23.002 ± 0.001 Å
• α: 92.993 ± 0.002°
• β: 103.474 ± 0.002°
• γ: 92.475 ± 0.003°
• Cell volume: 5303.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.87933 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No