Information card for entry 7714923

Structure parameters

• Chemical name: DB-519
• Formula: C31 H26 Cl2 F3 N2 O8 P S W
• Calculated formula: C31 H26 Cl2 F3 N2 O8 P S W
• SMILES: [W]([P](n1c[n+](cc1)C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Access to ligand-stabilized PH-containing phosphenium complexes.
• Authors of publication: Biskup, David; Schnakenburg, Gregor; Espinosa Ferao, Arturo; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2517 - 2525
• a: 9.1342 ± 0.0003 Å
• b: 10.596 ± 0.0004 Å
• c: 18.7994 ± 0.0006 Å
• α: 87.804 ± 0.003°
• β: 79.701 ± 0.003°
• γ: 77.72 ± 0.003°
• Cell volume: 1749.24 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No