Information card for entry 7118094

Structure parameters

• Common name: 1b
• Formula: C140 H170.52 Cl9.78 S4
• Calculated formula: C139.257 H170.514 Cl9.7712 S4
• 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: 42.616 ± 0.007 Å
• b: 17.397 ± 0.003 Å
• c: 18.769 ± 0.003 Å
• α: 90°
• β: 98.476 ± 0.003°
• γ: 90°
• Cell volume: 13763 ± 4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No