Information card for entry 4119997

Structure parameters

• Chemical name: 6,13-Bis(1,8-dichloro-4,5-dimesityloxyanthr-9-yl)- 6,13-dihydro-6,13-diboraanthracene
• Formula: C79 H65 B2 Cl13 O4
• Calculated formula: C79 H65 B2 Cl13 O4
• Title of publication: A Pentacoordinate Boron-Containing π-Electron System with Cl-B-Cl Three-Center Four-Electron Bonds
• Authors of publication: Chuandong Dou; Shohei Saito; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9346 - 9349
• a: 14.553 ± 0.004 Å
• b: 14.752 ± 0.003 Å
• c: 17.366 ± 0.004 Å
• α: 90°
• β: 106.167 ± 0.0008°
• γ: 90°
• Cell volume: 3580.8 ± 1.5 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No