Information card for entry 4084413

Structure parameters

• Formula: C26 H28 B F4 N5 O3 Pd
• Calculated formula: C26 H28 B F4 N5 O3 Pd
• SMILES: [N]1(=C(Nc2ccccc2OC)Nc2c([Pd]1([N]#CC)[N]#CC)cccc2OC)c1ccccc1OC.[B](F)(F)(F)[F-]
• Title of publication: Depalladation of Neutral Monoalkyne- and Dialkyne-Inserted Palladacycles and Alkyne Insertion/Depalladation Reactions of Cationic Palladacycles Derived fromN,N′,N″-Triarylguanidines as Facile Routes for Guanidine-Containing Heterocycles/Carbocycles: Synthetic, Structural, and Mechanistic Aspects
• Authors of publication: Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5554
• a: 10.1687 ± 0.0003 Å
• b: 11.5076 ± 0.0004 Å
• c: 14.309 ± 0.0004 Å
• α: 71.743 ± 0.003°
• β: 79.641 ± 0.003°
• γ: 68.989 ± 0.004°
• Cell volume: 1480.08 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No