Information card for entry 7118095

Structure parameters

• Common name: 1d
• Formula: C40 H40 S4
• Calculated formula: C40 H40 S4
• SMILES: c12c(c(c3sc4c(c(CC)c5sc6c(c(c7sc8c(c(c(s2)c2c1c3c4c5c6c7c82)CC)CC)CC)CC)CC)CC)CC
• 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: 4.7699 ± 0.0019 Å
• b: 13.122 ± 0.005 Å
• c: 14.121 ± 0.005 Å
• α: 68.2 ± 0.014°
• β: 74.332 ± 0.019°
• γ: 85.09 ± 0.02°
• Cell volume: 790 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.3208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No