Information card for entry 4034897

Structure parameters

• Formula: C86 H20 O2
• Calculated formula: C86 H20 O2
• SMILES: c12c3c4c5c6c1c1c7c2c2C8(C3(c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c6c1c1c%10c%10c7c7c2c2c8c3c3c4c4c9c8c5c6c5c1C1(C%10(c7c6c2c3c2c4c8c5c1c62)Cc1ccccc1)OC)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: 10.9355 ± 0.0007 Å
• b: 19.3692 ± 0.0012 Å
• c: 23.4651 ± 0.0014 Å
• α: 90°
• β: 91.993 ± 0.001°
• γ: 90°
• Cell volume: 4967.2 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No