Information card for entry 7101192

Structure parameters

• Formula: C86 F48
• Calculated formula: C86 F48
• SMILES: C12(c3c4C5(c6c1c1C7=C2C2(c8c3c3c9c4C4(C5=C5C%10(c6c6c1c1c%11C7(c7c2c2c8c8c3c3C9(C9(C4=C4C5(c5c%10c%10C6(c1c1c6c%11c7c7c2C2(c8c8c3C3(C9=C4C4(c5c5c%10C1(c1c6c7c2c2C8(C3=C4C5(c12)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Preparation, crystallographic characterization and theoretical study of C70(CF3)16 and C70(CF3)18
• Authors of publication: Avdoshenko, Stanislav M.; Goryunkov, Alexey A.; Ioffe, Ilya N.; Ignat'eva, Daria V.; Sidorov, Lev N.; Pattison, Philip; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 23
• Pages of publication: 2463 - 2465
• a: 12.9804 ± 0.0007 Å
• b: 20.87 ± 0.001 Å
• c: 22.953 ± 0.001 Å
• α: 90°
• β: 93.135 ± 0.004°
• γ: 90°
• Cell volume: 6208.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No