Information card for entry 7039427

Structure parameters

• Common name: 1b
• Formula: C28 H15 B F15 N
• Calculated formula: C28 H15 B F15 N
• 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)[NH2]c1ccc(cc1)C(C)(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: 10.7816 ± 0.0003 Å
• b: 17.0803 ± 0.0004 Å
• c: 14.4528 ± 0.0004 Å
• α: 90°
• β: 93.745 ± 0.001°
• γ: 90°
• Cell volume: 2655.84 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No