Information card for entry 4074428

Structure parameters

• Formula: C15 H24 Cl N4 P Pd
• Calculated formula: C15 H24 Cl N4 P Pd
• SMILES: [Pd]1([P]23CN4CN(C3)CN(C2)C4)(Cl)[N](Cc2c1cccc2)(C)C
• Title of publication: A Copper- and Amine-Free Sonogashira Reaction of Aryl Halides Catalyzed by 1,3,5-Triaza-7-phosphaadamantane Palladium Systems
• Authors of publication: Ruiz, José; Cutillas, Natalia; López, Francisco; López, Gregorio; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 5768
• a: 6.0478 ± 0.0003 Å
• b: 17.7771 ± 0.0008 Å
• c: 15.6673 ± 0.0007 Å
• α: 90°
• β: 92.531 ± 0.002°
• γ: 90°
• Cell volume: 1682.78 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0187
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No