Information card for entry 4119277

Structure parameters

• Formula: C37 H41 B N2
• Calculated formula: C37 H41 B N2
• Title of publication: Electronic and Structural Effects of Stepwise Borylation and Quaternization on Borirene Aromaticity
• Authors of publication: Holger Braunschweig; Alexander Damme; Rian D. Dewhurst; Sundargopal Ghosh; Thomas Kramer; Bernd Pfaffinger; Krzysztof Radacki; Alfredo Vargas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1903 - 1911
• a: 8.8762 ± 0.0004 Å
• b: 11.8267 ± 0.0006 Å
• c: 15.1722 ± 0.0008 Å
• α: 85.547 ± 0.002°
• β: 77.086 ± 0.002°
• γ: 80.498 ± 0.002°
• Cell volume: 1529.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No