Information card for entry 4067408

Structure parameters

• Formula: C26 H25 O7 P W
• Calculated formula: C26 H25 O7 P W
• SMILES: [C@]12([C@@]3([C@]4([C@]([C@]1(C(=C3C)C)C)(C(=O)OCC)[P@@]24[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])c1ccccc1)C)C.[C@@]12([C@]3([C@@]4([C@@]([C@@]1(C(=C3C)C)C)(C(=O)OCC)[P@]24[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])c1ccccc1)C)C
• Title of publication: Partial Ring-Opening and Rearrangement Reactions of P,C-Cages to Yield Unusual Phosphinous Acids Stabilized by Pentacarbonyltungsten
• Authors of publication: Bode, Maren; Schnakenburg, Gregor; Daniels, Jörg; Marinetti, Angela; Streubel, Rainer
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 656
• a: 32.9185 ± 0.0012 Å
• b: 8.9633 ± 0.0002 Å
• c: 20.9422 ± 0.0008 Å
• α: 90°
• β: 120.628 ± 0.0013°
• γ: 90°
• Cell volume: 5317.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No