Information card for entry 7211281

Structure parameters

• Formula: C96 H72 N4 Na2 O12
• Calculated formula: C96 H72 N4 Na2 O12
• SMILES: [N]123CC[O]4CC[O]5CC[N]67CC[O]8CC[O]([Na]934578[O](CC[O]9CC6)CC1)CC2.[N]123CC[O]4CC[O]5CC[N]67CC[O]8CC[O]([Na]934578[O](CC[O]9CC6)CC1)CC2.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%20c%20c(c%16%19)c(c%12%15)c%12c%11c%11c%10c7c7c%10c%11c(c%23c%10c%10c(c67)c4c(c4c3c(c3c1c(c(c9%13)c8c25)c%14c%173)c%18c%214)c%22%10)c%20%12
• Title of publication: Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 9136 - 9144
• a: 12.897 ± 0.001 Å
• b: 17.499 ± 0.002 Å
• c: 17.785 ± 0.002 Å
• α: 85.433 ± 0.008°
• β: 69.071 ± 0.009°
• γ: 70.433 ± 0.009°
• Cell volume: 3528.8 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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 all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No