Information card for entry 4110866

Structure parameters

• Formula: C14 H11 O5 P W
• Calculated formula: C14 H11 O5 P W
• SMILES: [W]([P]1([C@H]2C=CC=CC=C[C@@H]12)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Circumambulatory Rearrangement with Characteristics of a 2:1 Covalent Molecular Bevel Gear
• Authors of publication: Rosa E. Bulo; Florian Allaart; Andreas W. Ehlers; Franciscus J. J. de Kanter; Marius Schakel; Martin Lutz; Anthony L. Spek; Koop Lammertsma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12169 - 12173
• a: 18.9367 ± 0.0011 Å
• b: 11.9364 ± 0.0005 Å
• c: 6.8799 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.11 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections included in the refinement: 0.0269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No