Information card for entry 4346593

Structure parameters

• Formula: C111 H2 Cl F48
• Calculated formula: C111 H2 Cl F48
• Title of publication: New Isolated-Pentagon-Rule Isomer of C92 Isolated as Trifluoromethyl and Chlorido Derivatives: C92(38)(CF3)14/16 and C92(38)Cl20/22.
• Authors of publication: Tamm, Nadezhda B.; Troyanov, Sergey I.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10527 - 10529
• a: 12.468 ± 0.001 Å
• b: 13.02 ± 0.001 Å
• c: 25.036 ± 0.002 Å
• α: 79.007 ± 0.01°
• β: 89.059 ± 0.008°
• γ: 68.991 ± 0.009°
• Cell volume: 3718.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.85507 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No