Information card for entry 4026122

Structure parameters

• Formula: C70 H24 Br2 O6
• Calculated formula: C70 H24 Br2 O6
• SMILES: Br[C@@]12C3=C4[C@@]5(C6=C3[C@]3(Br)c7c2c2c8c1c1[C@]4(c4c9[C@]5(c5c%10[C@]6(c6c3c3c7c7c2c2c%11c8c8c1c4c1c4c9c5c5c9c%10c6c6c3c3c7c2c2c7c%11c8c1c1c4c5c4c9c6c3c2c4c71)OC)OOC(C)(C)C)OC)OOC(C)(C)C
• Title of publication: Bromination-Mediated Regioselective Preparation of Cyclopentadienyl-Type [60]Fullerene Derivatives with Alkoxy, Peroxy, and Bromo or Hydro Addends
• Authors of publication: Jianxin Zhang; Nana Xin; Liangbing Gan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1735 - 1741
• a: 12.0065 ± 0.0012 Å
• b: 17.58 ± 0.0018 Å
• c: 20.214 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4266.7 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No