Information card for entry 7714926

Structure parameters

• Chemical name: DB-558
• Formula: C31 H26 Cl2 Cr F3 N2 O8 P S
• Calculated formula: C31 H26 Cl2 Cr F3 N2 O8 P S
• SMILES: [Cr]([P](n1c[n+](cc1)C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].ClCCl.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.5285 ± 0.0006 Å
• b: 12.2121 ± 0.0009 Å
• c: 17.7662 ± 0.0012 Å
• α: 69.997 ± 0.005°
• β: 78.901 ± 0.005°
• γ: 79.928 ± 0.006°
• Cell volume: 1694.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1047
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No