Information card for entry 4125441

Structure parameters

• Formula: C31 H44 B N2
• Calculated formula: C31 H44 B N2
• SMILES: B(C1=[N](C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(C#N)c1c(c(cc(c1C)C)C)C
• Title of publication: Main-Group Metallomimetics: Transition Metal-like Photolytic CO Substitution at Boron.
• Authors of publication: Braunschweig, Holger; Krummenacher, Ivo; Légaré, Marc-André; Matler, Alexander; Radacki, Krzysztof; Ye, Qing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1802 - 1805
• a: 12.86 ± 0.004 Å
• b: 12.175 ± 0.004 Å
• c: 18.825 ± 0.007 Å
• α: 90°
• β: 107.91 ± 0.02°
• γ: 90°
• Cell volume: 2804.6 ± 1.7 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1553
• 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