Information card for entry 4084415

Structure parameters

• Formula: C29 H26 B F4 N3 O3
• Calculated formula: C29 H26 B F4 N3 O3
• SMILES: O(c1c([n+]2c(Nc3ccccc3OC)nc3c(cccc3OC)c2c2ccccc2)cccc1)C.[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: 18.8571 ± 0.0012 Å
• b: 8.2491 ± 0.0005 Å
• c: 17.0267 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No