Information card for entry 7211282

Structure parameters

• Formula: C141 H77 Cl2 N5 Na2 O12
• Calculated formula: C141 H77 Cl2 N5 Na2 O12
• SMILES: [O]12c3c([O]4CC[O]5CC[O]6c7ccccc7[O]7[Na]2456([N]#Cc1ccccc1)([N]#Cc1ccccc1)[O](CC1)CC7)cccc3.[O]12c3c([O]4CC[O]5CC[O]6c7ccccc7[O]7[Na]2456([N]#Cc1ccccc1)([N]#Cc1ccccc1)[O](CC1)CC7)cccc3.Clc1ccccc1Cl.c12c3c4c5c1c1c6c7c8c9c%10c%11c%12c%13c%10c%10c%14c%15c%16c%17c%18c%19c%20c%21c%17c%17c%22c%21c%21c(c8c%22c9c%10c%15%17)c6c5c%21c%20c4c%19c4c3c3c5c(c%12c(c25)c1c7%11)c1c%13c%14c2c%16c%18c4c3c12.c1ccccc1C#N
• 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: 26.826 ± 0.003 Å
• b: 16.3245 ± 0.0014 Å
• c: 24.427 ± 0.002 Å
• α: 90°
• β: 93.108 ± 0.007°
• γ: 90°
• Cell volume: 10681.4 ± 1.7 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No