Information card for entry 4122856

Structure parameters

• Formula: C31 H36 B Mn N2 O5
• Calculated formula: C31 H36 B Mn N2 O5
• SMILES: C(#[O])[Mn](C#[O])(C#[O])(C#[O])(B1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)C#[O]
• Title of publication: Circumventing redox chemistry: synthesis of transition metal boryl complexes from a boryl nucleophile by decarbonylation.
• Authors of publication: Frank, René; Howell, James; Tirfoin, Rémi; Dange, Deepak; Jones, Cameron; Mingos, D Michael P; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15730 - 15741
• a: 18.1928 ± 0.0001 Å
• b: 8.7226 ± 0.0001 Å
• c: 19.6128 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3112.33 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n a m
• Hall space group symbol: -P 2c 2n
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9873
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No