Information card for entry 7039429

Structure parameters

• Common name: 3a
• Formula: C13 H21 N3
• Calculated formula: C13 H21 N3
• SMILES: c1(ccccc1)N=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: 14.1014 ± 0.0005 Å
• b: 11.3796 ± 0.0005 Å
• c: 8.704 ± 0.0004 Å
• α: 90°
• β: 107.869 ± 0.002°
• γ: 90°
• Cell volume: 1329.34 ± 0.1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No