Information card for entry 7107439

Structure parameters

• Formula: C16 H22 B Fe O3 P
• Calculated formula: C16 H22 B Fe O3 P
• SMILES: [Fe](C#[O])(C#[O])(C#[O])([P](C)(C)C)=Bc1c(c(cc(c1C)C)C)C
• Title of publication: High Yield Synthesis of a Neutral and Carbonyl-rich Terminal Arylborylene Complex
• Authors of publication: Holger Braunschweig; Qing Ye; Krzysztof Radacki
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2701
• a: 8.7378 ± 0.0006 Å
• b: 12.5147 ± 0.0008 Å
• c: 16.5294 ± 0.001 Å
• α: 90°
• β: 99.597 ± 0.003°
• γ: 90°
• Cell volume: 1782.2 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No