Information card for entry 4125444

Structure parameters

• Formula: C35 H49 B N2
• Calculated formula: C35 H49 B N2
• SMILES: [B](=C1\N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(/[n]1ccccc1)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: 9.803 ± 0.007 Å
• b: 10.599 ± 0.006 Å
• c: 14.676 ± 0.01 Å
• α: 82.401 ± 0.015°
• β: 88.02 ± 0.02°
• γ: 85.37 ± 0.02°
• Cell volume: 1506.1 ± 1.7 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: 0.0842
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No