Information card for entry 4034895

Structure parameters

• Formula: C87 H20 O2 S2
• Calculated formula: C87 H20 O2 S2
• SMILES: C12C3(c4c5C6(C=1c1c7C2(C2(c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c6c1c1c%10c%10c7c7c2c2c8c3c3c4c4c9c8c5c6c5c1c1c%10c7c6c2c3c2c4c8c5c1c62)OC)Cc1ccccc1)Cc1ccccc1)OC.C(=S)=S
• 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: 19.682 ± 0.003 Å
• b: 12.2539 ± 0.0016 Å
• c: 20.071 ± 0.003 Å
• α: 90°
• β: 97.184 ± 0.003°
• γ: 90°
• Cell volume: 4802.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1646
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No