Information card for entry 7708710

Structure parameters

• Formula: C44 H52 N2 O14 P2 W2
• Calculated formula: C44 H52 N2 O14 P2 W2
• SMILES: [W]([P@@]1([P@@]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(N(N=C(O1)OCC)C(=O)OCC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A homonuclear π-system with a singlet carbene-type alpha and a nucleophilic beta phosphorus – first use in P-heterocyclic synthesis
• Authors of publication: Schmer, Alexander; Welideniya, Dhanushi; Terschüren, Tatjana; Schnakenburg, Gregor; Daniels, Jörg; Bauza, Antonio; Frontera, Antonio; Streubel, R.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 11.4333 ± 0.0002 Å
• b: 18.851 ± 0.0003 Å
• c: 11.5017 ± 0.0002 Å
• α: 90°
• β: 92.588 ± 0.001°
• γ: 90°
• Cell volume: 2476.42 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No