Information card for entry 4034896

Structure parameters

• Formula: C86 H20 O2
• Calculated formula: C86 H20 O2
• SMILES: C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c%11c%12C%13(C%14(c%15c%16c%17c%13c%13c%12c(c7%10)c2c2c8c7c3c3c4c4c9c8c9c%10c(c%15c%12c%14c%11c1c1c%12c%10c(c61)c58)c1c%16c5c%17c(c%132)c7c3c5c4c91)OC)Cc1ccccc1)OC)Cc1ccccc1
• Title of publication: Synthesis of (MeO)₂Bn₂C₇₀: Regiochemistry of 2-fold Additions to C₇₀ with Addends That Are Preferential for Ortho Addition and Capable of Para Addition.
• Authors of publication: He, Fa-Gui; Li, Zong-Jun; Yang, Wei-Wei; Gao, Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13716 - 13725
• a: 10.1383 ± 0.0009 Å
• b: 26.353 ± 0.002 Å
• c: 34.019 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9089 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d 2 d
• Hall space group symbol: F -2d -2d
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No