Information card for entry 7053325

Structure parameters

• Formula: C94 F48
• Calculated formula: C94 F48
• SMILES: FC1(F)C23c4c5C6(c7c2c2C8=C3C39c%10c4c4c%11c5c5c6c6C%12%13c7c7c2c2c%14C%158C8=C3C3(c%10c%10c4c4c%11c%11c5c5c6c6c%12c%12C7(c2c2c7c%14C8(C8=C3C3%14c%10c%10c4c4c%11c5c5c6c6c%12C%112c2c7c8c3c3C%10(c4c5C6(c23)C(F)(F)C(F)(F)C(F)(F)C%11(F)F)C(F)(F)C(F)(F)C(F)(F)C%14(F)F)C(F)(F)C(F)(F)C(F)(F)C%15(F)F)C(F)(F)C(F)(F)C(F)(F)C%13(F)F)C(F)(F)C(F)(F)C(F)(F)C9(F)F)C(F)(F)C(F)(F)C1(F)F
• Title of publication: Synthesis and structure of cycloperfluoroalkylated derivatives of C70, C70(C2F4) and C70(C4F8)n, n = 1‒6
• Authors of publication: Gruzinskaya, Natalia I.; Silin, Andrey I.; Pimenova, Anna S.; Khavrel, Pavel A.; Markov, Vitaliy Yu.; Sidorov, Lev N.; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 243
• a: 21.4 ± 0.001 Å
• b: 19.73 ± 0.001 Å
• c: 30.49 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12873.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No