Information card for entry 4119998

Structure parameters

• Formula: C76 H66 B2 O4
• Calculated formula: C76 H66 B2 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: 14.436 ± 0.006 Å
• b: 14.773 ± 0.006 Å
• c: 15.043 ± 0.006 Å
• α: 93.3 ± 0.005°
• β: 111.392 ± 0.006°
• γ: 93.171 ± 0.005°
• Cell volume: 2972 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No