Information card for entry 4085812

Structure parameters

• Formula: C29 H27 Cr O7 P
• Calculated formula: C29 H27 Cr O7 P
• SMILES: [C@H]1([C@]2([C@]3([C@H](c4ccccc4)[P@@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O1)O[C@]3(C(=C2C)C)C)C)C)c1ccccc1.[C@@H]1([C@@]2([C@@]3([C@@H](c4ccccc4)[P@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O1)O[C@@]3(C(=C2C)C)C)C)C)c1ccccc1
• 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: 10.5554 ± 0.0005 Å
• b: 10.8531 ± 0.0005 Å
• c: 13.7433 ± 0.0004 Å
• α: 90.525 ± 0.003°
• β: 109.069 ± 0.002°
• γ: 100.051 ± 0.002°
• Cell volume: 1461.47 ± 0.11 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: 0.0538
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No