Information card for entry 4083060

Structure parameters

• Formula: C9 H19 B3 Mn N3 O3
• Calculated formula: C9 H19 B3 Mn N3 O3
• SMILES: [Mn]12([N]3(C)[B]([H]2)([N]1(B(N(C)B3C)C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese-Mediated Hydride Delivery to a Borazine by Stepwise Reduction and Protonation
• Authors of publication: Carter, Tyler J.; Wang, Justin Y.; Szymczak, Nathaniel K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1540
• a: 8.9006 ± 0.0002 Å
• b: 14.2192 ± 0.0003 Å
• c: 12.3119 ± 0.0009 Å
• α: 90°
• β: 106.407 ± 0.007°
• γ: 90°
• Cell volume: 1494.74 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No