Information card for entry 1506991

Structure parameters

• Formula: C37 H42 Cl9 S Sb
• Calculated formula: C37 H42 Cl9 S Sb
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[S+]1c2c(C3=C4[C@@H]5CC[C@H](Cl)[C@@]4(C4=C(C=13)C1CCC4CC1)CC5)c1C3CCC(CC3)c1c1c2C2CCC1CC2.ClCCl.[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[S+]1c2c(C3=C4[C@H]5CC[C@@H](Cl)[C@]4(C4=C(C=13)C1CCC4CC1)CC5)c1C3CCC(CC3)c1c1c2C2CCC1CC2.ClCCl
• 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: 21.228 ± 0.005 Å
• b: 13.527 ± 0.005 Å
• c: 27.025 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7760 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No