Information card for entry 7219338

Structure parameters

• Formula: C31 H18 F3 O6 P W
• Calculated formula: C31 H18 F3 O6 P W
• SMILES: C1(c2c(cc(cc2F)F)F)O[P]1(C(c1ccccc1)(c1ccccc1)c1ccccc1)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Surprising behaviour of M‒CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes
• Authors of publication: Murcia-García, Cristina; Bauzá, Antonio; Schnakenburg, Gregor; Frontera, Antonio; Streubel, Rainer
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1769
• a: 10.6618 ± 0.0003 Å
• b: 16.0963 ± 0.0004 Å
• c: 16.5683 ± 0.0005 Å
• α: 76.9465 ± 0.0016°
• β: 87.9808 ± 0.0016°
• γ: 86.8159 ± 0.0016°
• Cell volume: 2764.87 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No