Information card for entry 4082284

Structure parameters

• Formula: C29 H24 N O5 P W
• Calculated formula: C29 H24 N O5 P W
• SMILES: C(#[O])[W](C#[O])(C#[O])(C#[O])(C#[O])[P]1(C(=C1c1ccccc1)c1ccccc1)c1ccc(cc1)N(CC)CC
• 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: 19.1503 ± 0.0006 Å
• b: 16.9853 ± 0.0006 Å
• c: 17.1111 ± 0.0006 Å
• α: 90°
• β: 91.7272 ± 0.0004°
• γ: 90°
• Cell volume: 5563.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0143
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No