Information card for entry 7118097

Structure parameters

• Formula: C47 H67 B4 O8 S4
• Calculated formula: C47 H67 B4 O8 S4
• SMILES: B1(c2c3c(cs2)c2c(B4OC(C)(C)C(C)(C)O4)scc2c2c(B4OC(C)(C)C(C)(C)O4)scc2c2c(B4OC(C)(C)C(C)(C)O4)scc32)OC(C)(C)C(C)(C)O1.CCCCCCC
• Title of publication: Diversity-oriented synthesis of tetrathia[8]circulenes by sequential C-H borylation and annulation
• Authors of publication: Shohei Kato; Yuma Serizawa; Daisuke Sakamaki; Shu Seki; Yoshihiro Miyake; Hiroshi Shinokubo
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16944
• a: 12.2323 ± 0.0006 Å
• b: 13.9489 ± 0.0007 Å
• c: 16.2345 ± 0.0008 Å
• α: 76.272 ± 0.002°
• β: 81.959 ± 0.002°
• γ: 78.768 ± 0.002°
• Cell volume: 2626.6 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No