Information card for entry 4106540

Structure parameters

• Formula: C40 H32 B12 Br6 Cl N3
• Calculated formula: C40 H32 B12 Br6 Cl N3
• Title of publication: Planar Subporphyrin Borenium Cations
• Authors of publication: Eiji Tsurumaki; Shin-ya Hayashi; Fook S. Tham; Christopher A. Reed; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11956 - 11959
• a: 15.6543 ± 0.0009 Å
• b: 22.8709 ± 0.0013 Å
• c: 12.8313 ± 0.0007 Å
• α: 90°
• β: 98.0451 ± 0.0009°
• γ: 90°
• Cell volume: 4548.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No