Information card for entry 7058087

Structure parameters

• Common name: no
• Chemical name: salt of negatively charged C70 dimer with cryptand[2.2.1] sodium, o-dichlorobenzene solvate
• Formula: C190 H76 Cl6 N4 Na2 O10
• Calculated formula: C190 H76 Cl6 N4 Na2 O10
• SMILES: c1(c(cccc1)Cl)Cl.C1C[O]2CC[N]34CC[O]5CC[O]6CC[N]71CC[O]1CC[O](CC3)[Na]245671.[N]123[Na]45678[N](CC[O]5CC[O]4CC1)(CC[O]7CC[O]6CC2)CC[O]8CC3.C12(c3c4c5c1c1c6c7[C-]2c2c8c3c3c9c4c4c%10c5c5c1c1c%11c%12c5c%10c5c%10c4c9c4c9c3c8c3c8c9c9c%13c4c%10c4c%10c5c%12c5c%10c%10c%12c%14c%15c(c%16c3c2c7c2c(c61)c1c%11c5c%12c1c%15c%162)c8c9c%14c%10c%134)C12c3c4c5c1c1c6c7[C-]2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c%12c1c1c5c%10c5c%10c4c9c4c9c3c8c3c8c2c7c6c2c8c6c7c3c9c3c8c4c%10c4c9c5c1c1c%12c5c%11c2c6c2c(c73)c(c84)c(c91)c52.c1cccc(Cl)c1Cl.Clc1c(Cl)cccc1
• Title of publication: Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70 fullerene
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Goryunkov, Alexey A.; Troyanov, Sergey I.; Brotsman, Victor A.; Ioffe, Ilya N.; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2726
• a: 16.96 ± 0.0003 Å
• b: 17.0183 ± 0.0003 Å
• c: 21.523 ± 0.0004 Å
• α: 81.101 ± 0.002°
• β: 74.353 ± 0.002°
• γ: 83.299 ± 0.002°
• Cell volume: 5891.59 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No