Information card for entry 4085810

Structure parameters

• Formula: C24 H25 Cr O7 P
• Calculated formula: C24 H25 Cr O7 P
• SMILES: [C@]12(C(=C([C@@]3([C@H](c4ccccc4)[P@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O2)O[C@H]([C@]13C)C)C)C)C)C.[C@@]12(C(=C([C@]3([C@@H](c4ccccc4)[P@@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O2)O[C@@H]([C@@]13C)C)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: 10.3814 ± 0.0003 Å
• b: 15.7638 ± 0.001 Å
• c: 14.7738 ± 0.0008 Å
• α: 90°
• β: 99.201 ± 0.003°
• γ: 90°
• Cell volume: 2386.6 ± 0.2 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: 0.0817
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No