Information card for entry 7039428

Structure parameters

• Common name: 2a
• Formula: C31 H21 B F15 N3
• Calculated formula: C31 H21 B F15 N3
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[N](c1ccccc1)=C(NC(C)C)NC(C)C
• Title of publication: Tris(pentafluorophenyl)borane as an efficient catalyst in the guanylation reaction of amines.
• Authors of publication: Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; Fernández-Galán, Rafael; Martínez-Ferrer, Jaime; Alonso-Moreno, Carlos; Bravo, Iván; Moreno-Blázquez, Sonia; Salgado, Manuel; Villaseñor, Elena; Albaladejo, José
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10717 - 10729
• a: 10.9239 ± 0.0007 Å
• b: 19.219 ± 0.0011 Å
• c: 14.3968 ± 0.0009 Å
• α: 90°
• β: 93.539 ± 0.003°
• γ: 90°
• Cell volume: 3016.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No