Information card for entry 1516560

Structure parameters

• Formula: C76 H100 B4 Mn4 N8 O8
• Calculated formula: C76 H100 B4 Mn4 N8 O8
• Title of publication: Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
• Authors of publication: Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2271
• a: 15.2676 ± 0.0007 Å
• b: 8.5852 ± 0.0004 Å
• c: 15.8554 ± 0.0007 Å
• α: 90°
• β: 113.848 ± 0.001°
• γ: 90°
• Cell volume: 1900.81 ± 0.15 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: 0.0302
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No