Information card for entry 7204382

Structure parameters

• Common name: C70Ar3Tl
• Formula: C103 H20 Cl4 F9 Tl
• Calculated formula: C103 H20 Cl4 F9 Tl
• SMILES: [Tl]1234[c]56[c]71[c]12[c]23[c]45c3c4c5c2c2c8C1(c1c9C7(c7c%10C6(c6c3c3c%11c4c4c5c5c2c2c%12c8c1c1c8c9c7c7c9c%10c6c6c3c3c%11c%10c4c4c5c2c2c5c%12c1c1c8c7c7c9c6c6c3c3c%10c4c2c2c5c1c7c6c32)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.c1(ccccc1Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Cu(i)-mediated regioselective tri-addition of Grignard reagent to [70]fullerene. Synthesis of indenyl-type metal ligand embedded into graphitic structure
• Authors of publication: Sawamura, Masaya; Toganoh, Motoki; Iikura, Hitoshi; Matsuo, Yutaka; Hirai, Atsushi; Nakamura, Eiichi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2109
• a: 18.419 ± 0.005 Å
• b: 17.565 ± 0.005 Å
• c: 20.638 ± 0.005 Å
• α: 90°
• β: 109.861 ± 0.005°
• γ: 90°
• Cell volume: 6280 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2232
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.3192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No