Information card for entry 4119922

Structure parameters

• Formula: C26 H36 B Fe O4 P
• Calculated formula: C26 H36 B Fe O4 P
• SMILES: [Fe]1([P](C)(C)C)(C#[O])(B(OC21C1CC3CC2CC(C1)C3)c1c(c(cc(c1C)C)C)C)(C#[O])C#[O]
• 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: 15.2691 ± 0.0004 Å
• b: 14.7958 ± 0.0004 Å
• c: 45.4046 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10257.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No