Information card for entry 4342463

Structure parameters

• Formula: C116 H14 F48
• Calculated formula: C116 H14 F48
• SMILES: FC(F)(F)C12c3c4c5c6c7c3C3(C8C7(c7c9C6(C6=C%10C5(c5c%11C4(c4c1c1c%12c2c3c2C3(C=8C8(c7c7c%13c9C6(c6c9C%10(c5c5c%10c%11c4c4c1c1c%11c%12c2c2c%12c3c8c3c7c7c8c%13c6c6c%13c9C5=C5C9(c%10c4C4(c1c1c%10c%11c2C2(c%12c3C7(c3c7c8c6c6C%13(C5=C5C9=C4c1c1c(c%10c23)c7c6C51C(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.CCCCCC
• Title of publication: Five Isolated Pentagon Rule Isomers of Higher Fullerene C94 Captured as Chlorides and CF3 Derivatives: C94(34)Cl14, C94(61)Cl20, C94(133)Cl22, C94(42)(CF3)16, and C94(43)(CF3)18.
• Authors of publication: Tamm, Nadezhda B.; Yang, Shangfeng; Wei, Tao; Troyanov, Sergey I.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2494 - 2496
• a: 14.427 ± 0.001 Å
• b: 22.37 ± 0.001 Å
• c: 26.087 ± 0.002 Å
• α: 90°
• β: 103.584 ± 0.01°
• γ: 90°
• Cell volume: 8183.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.87313 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No