Information card for entry 1516558

Structure parameters

• Formula: C18 H23 B Mn N O2
• Calculated formula: C18 H23 B Mn N O2
• SMILES: [Mn]1234(C#[O])(=[B](C(C)(C)C)[n]5cc(cc(c5)C)C)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 24.5671 ± 0.0014 Å
• b: 8.1978 ± 0.0005 Å
• c: 18.4064 ± 0.001 Å
• α: 90°
• β: 111.169 ± 0.002°
• γ: 90°
• Cell volume: 3456.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0776
• 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