Information card for entry 1506990

Structure parameters

• Formula: C38 H44 Cl10 S Sb
• Calculated formula: C38 H44 Cl10 S Sb
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.ClCCl.ClCCl.s1c2c(c3c(c4c2C2CCC4CC2)C2CCC3CC2)c2c1c1c(c3c2C2CCC3CC2)C2CCC1CC2
• Title of publication: Radical cation of dibenzothiophene fully annelated with bicyclo[2.2.2]octene units: X-ray crystal structure and electronic properties.
• Authors of publication: Yamazaki, Daisuke; Nishinaga, Tohru; Komatsu, Koichi
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4179 - 4182
• a: 22.182 ± 0.005 Å
• b: 9.474 ± 0.005 Å
• c: 19.654 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4130 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No