Information card for entry 4108431

Structure parameters

• Formula: C96 H5 Br F36
• Calculated formula: C96 H5 Br F36
• SMILES: c12C3(c4c5C6(c1c1c7c8c2C2(c9c3c3c4c4c%10c5C5(c%11c6c1c1c6c7c7C%12(C8=C2C2(c8c9c9c3C3(c4c4c%13c%10c5c5C%10(c%11c1C1(c6c6c7c7c%12c2c2c8c8c9c3c3C4(c4c%13c5c5c%10c1c1c6c6c7c2C2(c8c3C3(c4c5c1c3c62)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.Brc1ccccc1
• Title of publication: Synthesis and X-ray or NMR/DFT Structure Elucidation of Twenty-One New Trifluoromethyl Derivatives of Soluble Cage Isomers of C76, C78, C84, and C90
• Authors of publication: Ivan E. Kareev; Alexey A. Popov; Igor V. Kuvychko; Natalia B. Shustova; Sergey F. Lebedkin; Vyachevslav P. Bubnov; Oren P. Anderson; Konrad Seppelt; Steven H. Strauss; Olga V. Boltalina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13471 - 13489
• a: 18.526 ± 0.005 Å
• b: 14.922 ± 0.005 Å
• c: 26.019 ± 0.008 Å
• α: 90°
• β: 96.03 ± 0.008°
• γ: 90°
• Cell volume: 7153 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No