Information card for entry 7107441

Structure parameters

• Formula: C29 H32 B Fe O4 P
• Calculated formula: C29 H32 B Fe O4 P
• SMILES: [Fe]1(C#[O])(C#[O])(C#[O])(B(OC1(c1ccccc1)c1ccccc1)c1c(c(cc(c1C)C)C)C)[P](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: 9.1705 ± 0.0008 Å
• b: 16.2856 ± 0.0016 Å
• c: 18.7869 ± 0.0017 Å
• α: 79.362 ± 0.004°
• β: 89.368 ± 0.004°
• γ: 84.646 ± 0.004°
• Cell volume: 2745.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No