Information card for entry 4342461

Structure parameters

• Formula: C94 Cl14
• Calculated formula: C94 Cl14
• SMILES: ClC12c3c4C5(Cl)c6c1c1C7(Cl)C2=C2C8(Cl)c3c3c9c4C4(Cl)c%10c5c5c6c6c1C1(Cl)c%11c7c7C2(Cl)c2c8c8C3(Cl)c3c%12c%13C%14(Cl)C(=C4C9%12Cl)C4(Cl)c%10c9c5c5C6(Cl)C6=C1C1(Cl)c%11c%10c7c7c2c2c8c3c3c%13c8c%11C%14=C4c4c9c9c5C6(Cl)c5c1c1c%10c6c7c7c2c3c2c8c3c8c%11c4c4c9c5c5c1c1c6c7c2c3c1c5c84
• 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: 12.404 ± 0.001 Å
• b: 22.166 ± 0.001 Å
• c: 20.763 ± 0.001 Å
• α: 90°
• β: 93.37 ± 0.01°
• γ: 90°
• Cell volume: 5698.9 ± 0.6 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: 0.2169
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No