Information card for entry 4342460

Structure parameters

• Formula: C94 Cl20
• Calculated formula: C94 Cl20
• SMILES: ClC12c3c4C5(Cl)c6c1c1C7(Cl)C8=C2C2(Cl)c3c3c9c4C4(Cl)C%10=C5C5(Cl)c6c6c1c1C%11(Cl)C7=C7C8(Cl)c8c2c2c3c3c%12c9C9(Cl)C4=C4C%10(Cl)c%10c%13c%14c%15c(c6c6c1c1c%11c%11C7(Cl)C7(Cl)c8c8c2c2c3c3c%16c%12c9c9C4(Cl)C%13(Cl)c4c9c%16c9C%12(Cl)c3c3c2C8(Cl)c2c7c%11c7c1c1c6c%15c6c8c1C1(Cl)c7c2C3(Cl)C%12=C1C8(Cl)c9c4C%146Cl)c5%10
• 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: 19.196 ± 0.001 Å
• b: 16.52 ± 0.001 Å
• c: 40.749 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12922.2 ± 1.4 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: 0.0779
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No