Information card for entry 4082286

Structure parameters

• Formula: C27 H22 N O4 P W
• Calculated formula: C27 H22 N O4 P W
• SMILES: C(#[O])[W]1(C#[O])(C#[O])(C#[O])[N](C)(C)c2c(cc(cc2)C)[P]21C(=C2c1ccccc1)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: 16.992 ± 0.0005 Å
• b: 11.5473 ± 0.0004 Å
• c: 25.9194 ± 0.0008 Å
• α: 90°
• β: 100.115 ± 0.0004°
• γ: 90°
• Cell volume: 5006.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No