Information card for entry 4125097

Structure parameters

• Formula: C22 H18 Br2 N S7 Si2
• Calculated formula: C22 H19 Br2 N S6 Si2
• SMILES: c1(c(c2c(s1)sc1c2c2c3c4c5c(c(sc5sc4sc3[nH]c2s1)[Si](C)(C)C)Br)Br)[Si](C)(C)C
• Title of publication: Radical Cation and Neutral Radical of Aza-thia[7]helicene with SOMO-HOMO Energy Level Inversion.
• Authors of publication: Wang, Ying; Zhang, Hui; Pink, Maren; Olankitwanit, Arnon; Rajca, Suchada; Rajca, Andrzej
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 23
• Pages of publication: 7298 - 7304
• a: 21.1775 ± 0.0015 Å
• b: 18.3158 ± 0.0013 Å
• c: 7.0825 ± 0.0005 Å
• α: 90°
• β: 93.269 ± 0.002°
• γ: 90°
• Cell volume: 2742.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No