Information card for entry 4118034

Structure parameters

• Formula: C62 H38 B2 Cl2 S4
• Calculated formula: C62 H38 B2 Cl2 S4
• Title of publication: Polycyclic π-Electron System with Boron at Its Center
• Authors of publication: Shohei Saito; Kyohei Matsuo; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9130 - 9133
• a: 17.584 ± 0.007 Å
• b: 20.312 ± 0.008 Å
• c: 26.769 ± 0.01 Å
• α: 90°
• β: 97.955 ± 0.0014°
• γ: 90°
• Cell volume: 9469 ± 6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No