Information card for entry 1566689

Structure parameters

• Formula: C26 H40 B2 N2 P2
• Calculated formula: C26 H40 B2 N2 P2
• SMILES: [BH3][P@](Cc1ccccc1C[P@]([BH3])(c1ccccn1)C(C)(C)C)(c1ccccn1)C(C)(C)C
• Title of publication: (In situ) spectroscopic studies on state-of-the-art Pd(ii) catalysts in solution for the alkoxycarbonylation of alkenes
• Authors of publication: Kucmierczyk, Peter; Behrens, Stephan; Kubis, Christoph; Baumann, Wolfgang; Wei, Zhihong; Jiao, Haijun; Dong, Kaiwu; Spannenberg, Anke; Neumann, Helfried; Jackstell, Ralf; Börner, Armin; Franke, Robert; Beller, Matthias
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3175 - 3189
• a: 9.1591 ± 0.0008 Å
• b: 11.3142 ± 0.001 Å
• c: 15.1394 ± 0.0014 Å
• α: 103.273 ± 0.002°
• β: 102.525 ± 0.002°
• γ: 105.201 ± 0.002°
• Cell volume: 1408 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No