Information card for entry 7118038

Structure parameters

• Formula: C19 H24 B Mn N2 O3
• Calculated formula: C19 H24 B Mn N2 O3
• SMILES: [Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[BH](C(C)(C)C)[n]1ccc(cc1)N(C)C
• Title of publication: A metal-mediated boron-centred isomerisation reaction via C-H activation.
• Authors of publication: Braunschweig, Holger; Jimenez-Halla, J Oscar C; Radacki, Krzysztof; Shang, Rong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 92
• Pages of publication: 16569 - 16572
• a: 6.0538 ± 0.0015 Å
• b: 22.484 ± 0.003 Å
• c: 14.589 ± 0.003 Å
• α: 90°
• β: 101.902 ± 0.01°
• γ: 90°
• Cell volume: 1943.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No