Information card for entry 4067409

Structure parameters

• Formula: C20 H23 O8 P W
• Calculated formula: C20 H23 O8 P W
• SMILES: [C@@]12([C@@]3(C(=C([C@@]1(C)[C@@H]([C@@H]3C(=O)OCC)[P@@]2(O)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)C)C.[C@]12([C@]3(C(=C([C@]1(C)[C@H]([C@H]3C(=O)OCC)[P@]2(O)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)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: 11.4434 ± 0.0003 Å
• b: 14.0714 ± 0.0005 Å
• c: 14.2623 ± 0.0005 Å
• α: 90°
• β: 101.036 ± 0.002°
• γ: 90°
• Cell volume: 2254.11 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No