Information card for entry 4125442

Structure parameters

• Formula: C31 H44 B N O
• Calculated formula: C31 H44 B N O
• SMILES: B(=C\1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])\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: 9.154 ± 0.004 Å
• b: 9.287 ± 0.004 Å
• c: 18.066 ± 0.007 Å
• α: 101.655 ± 0.009°
• β: 90.463 ± 0.008°
• γ: 114.635 ± 0.009°
• Cell volume: 1359.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No