Information card for entry 4085813

Structure parameters

• Formula: C29 H27 Mo O7 P
• Calculated formula: C29 H27 Mo O7 P
• SMILES: [C@]12(C(=C([C@]3([C@]1(C)[C@@H](c1ccccc1)[P@@]([Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O2)O[C@@H]3c1ccccc1)C)C)C)C.[C@@]12(C(=C([C@@]3([C@@]1(C)[C@H](c1ccccc1)[P@]([Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O2)O[C@H]3c1ccccc1)C)C)C)C
• Title of publication: Evidence for Terminal Phosphinidene Oxide Complexes in O,P,C-Cage Complex Formation: Rearrangement of Oxaphosphirane Complexes
• Authors of publication: Streubel, Rainer; Murcia-García, Cristina; Schnakenburg, Gregor; Espinosa Ferao, Arturo
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2676
• a: 12.0254 ± 0.0005 Å
• b: 13.6346 ± 0.0008 Å
• c: 17.2713 ± 0.0008 Å
• α: 89.966 ± 0.003°
• β: 85.428 ± 0.003°
• γ: 83.274 ± 0.003°
• Cell volume: 2803.3 ± 0.2 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: 0.0971
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No