Information card for entry 1553922

Structure parameters

• Formula: C50 H29 B2 F20 N3
• Calculated formula: C50 H29 B2 F20 N3
• Title of publication: Electronic and structural properties of N →B-ladder boranes with high electron affinity
• Authors of publication: Grandl, Markus; Sun, Yu; Pammer, Frank
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 336
• a: 13.3636 ± 0.0003 Å
• b: 12.765 ± 0.0002 Å
• c: 15.0491 ± 0.0003 Å
• α: 90°
• β: 111.844 ± 0.002°
• γ: 90°
• Cell volume: 2382.85 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No