Information card for entry 4082285

Structure parameters

• Formula: C23 H13 O5 P S W
• Calculated formula: C23 H13 O5 P S W
• SMILES: C(#[O])[W](C#[O])(C#[O])(C#[O])(C#[O])[P]1(c2cccs2)C(=C1c1ccccc1)c1ccccc1
• Title of publication: Electrophilic Aromatic Substitution Reactions of a Tungsten-Coordinated Phosphirenyl Triflate
• Authors of publication: Jayaraman, Arumugam; Sterenberg, Brian T.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 522
• a: 12.343 ± 0.0009 Å
• b: 13.5366 ± 0.001 Å
• c: 15.8869 ± 0.0011 Å
• α: 106.562 ± 0.001°
• β: 112.847 ± 0.001°
• γ: 95.914 ± 0.001°
• Cell volume: 2275 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.025
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No