Information card for entry 4071452

Structure parameters

• Formula: C21 H17 Cl N3 P Pd
• Calculated formula: C21 H17 Cl N3 P Pd
• SMILES: [Pd]12(c3c(n4[n]2ccc4)cccc3N[P]1(c1ccccc1)c1ccccc1)Cl
• Title of publication: A Nonsymmetric Pincer-Type Palladium Catalyst In Suzuki, Sonogashira, and Hiyama Couplings in Neat Water
• Authors of publication: Inés, Blanca; SanMartin, Raul; Churruca, Fátima; Domínguez, Esther; Urtiaga, Miren Karmele; Arriortua, María Isabel
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2833
• a: 15.467 ± 0.0007 Å
• b: 15.8451 ± 0.0007 Å
• c: 15.8451 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3883.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.532
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No