Information card for entry 4119918

Structure parameters

• Formula: C22 H19 Mn O2
• Calculated formula: C22 H19 Mn O2
• SMILES: [Mn]1234(C#[O])(C#[O])(=C(c5ccc(cc5)C)c5ccc(cc5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Metathesis Reactions of a Manganese Borylene Complex with Polar Heteroatom-Carbon Double Bonds: A Pathway to Previously Inaccessible Carbene Complexes
• Authors of publication: Jürgen Bauer; Holger Braunschweig; Alexander Damme; Jose Oscar Carlos; Jimenez-Halla, Thomas Kramer; Krzysztof Radacki; Rong Shang; Eva Siedler; Qing Ye
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8726 - 8734
• a: 10.8202 ± 0.0005 Å
• b: 11.6133 ± 0.0006 Å
• c: 13.7381 ± 0.0007 Å
• α: 90°
• β: 91.249 ± 0.002°
• γ: 90°
• Cell volume: 1725.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No