Information card for entry 1576206

Structure parameters

• Formula: C56 H89 K N O10 P
• Calculated formula: C56 H89 K N O10 P
• Title of publication: Photochemical Activation of Pincer-Ligated Phosphoranides: Mechanistic Insight for Reduction of Aryl Halides
• Authors of publication: Escoudé, Emile; Pedrón, Manuel; Bourqui, Lilian; Gontard, Geoffrey; Vitale, Maxime R.; Ciofini, Ilaria; Lakhdar, Sami; Grimaud, Laurence
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 14.5374 ± 0.0004 Å
• b: 21.5756 ± 0.0006 Å
• c: 19.1473 ± 0.0005 Å
• α: 90°
• β: 96.87 ± 0.002°
• γ: 90°
• Cell volume: 5962.5 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0687
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No