Information card for entry 4342459

Structure parameters

• Formula: C121.26 H11.58 F54
• Calculated formula: C121.26 H11.575 F54
• 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: 14.483 ± 0.001 Å
• b: 27.83 ± 0.002 Å
• c: 21.466 ± 0.001 Å
• α: 90°
• β: 91.513 ± 0.01°
• γ: 90°
• Cell volume: 8649.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No