Information card for entry 7052565

Structure parameters

• Formula: C90 H8 Cl6 F24
• Calculated formula: C90 H8 Cl6 F24
• SMILES: C12(c3c4C5(c6c1c1c7c2c2C8(c3c3c9c4c4c5c5C%10(c6c6c%11c%12c%13C%14(c%15c%16C%17(c%13c%13c%18c%17c%17C%19(c%16c%16c%20c%15c%15c%14c(c5c5c4c4c9c9C3(c3c8c8c2c2c7c(c(c16)c%11%13)c%18c2c%17c8c%19c3C%16(c9c%20c4c%155)C(F)(F)F)C(F)(F)F)C%10%12Cl)C(F)(F)F)C(F)(F)F)C(F)(F)F)Cl)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Regioselective near-equatorial chlorination of Cs-C70(CF3)8
• Authors of publication: Goryunkov, Alexey A.; Samokhvalova, Nadezhda A.; Khavrel, Pavel A.; Belov, Nikita M.; Markov, Vitaliy Yu.; Sidorov, Lev N.; Troyanov, Sergey I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 32
• a: 11.4051 ± 0.0003 Å
• b: 19.155 ± 0.0005 Å
• c: 26.914 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5879.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No