Information card for entry 4067407

Structure parameters

• Formula: C20 H21 O7 P W
• Calculated formula: C20 H21 O7 P W
• SMILES: [C@]12([C@@]3([C@H]4[C@]([C@]1(C(=C3C)C)C)(C(=O)OCC)[P@@]24[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C.[C@@]12([C@]3([C@@H]4[C@@]([C@@]1(C(=C3C)C)C)(C(=O)OCC)[P@]24[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])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: 10.7147 ± 0.0005 Å
• b: 13.2996 ± 0.0005 Å
• c: 16.8471 ± 0.0005 Å
• α: 75.655 ± 0.002°
• β: 83.494 ± 0.002°
• γ: 70.934 ± 0.002°
• Cell volume: 2196.92 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No