Information card for entry 4067411

Structure parameters

• Formula: C22 H23 Cl3 D O10 P W
• Calculated formula: C22 H23 Cl3 D O10 P W
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P@]1([C@H]([C@]2([C@@]3([C@]2(C(=C([C@]13C)C)C)C)C)C(=O)OC)C(=O)OC)O.C([2H])(Cl)(Cl)Cl.[W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P@@]1([C@@H]([C@@]2([C@]3([C@@]2(C(=C([C@@]13C)C)C)C)C)C(=O)OC)C(=O)OC)O.C([2H])(Cl)(Cl)Cl
• 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: 12.0292 ± 0.0004 Å
• b: 18.2659 ± 0.0006 Å
• c: 12.725 ± 0.0003 Å
• α: 90°
• β: 98.664 ± 0.002°
• γ: 90°
• Cell volume: 2764.08 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No