Information card for entry 4307386

Structure parameters

• Formula: C21 H25 N5
• Calculated formula: C21 H25 N5
• SMILES: n1c(nc(n(c2ccc(C)cc2)c1=Nc1ccc(C)cc1)N(C)C)CC
• Title of publication: PtII-Mediated Nitrile-Tetramethylguanidine Coupling as a Key Step for a Novel Synthesis of 1,6-Dihydro-1,3,5-triazines
• Authors of publication: Pavel V. Gushchin; Nadezhda A. Bokach; Konstantin V. Luzyanin; Alexey A. Nazarov; Matti Haukka; Vadim Yu. Kukushkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1684 - 1693
• a: 10.2649 ± 0.0004 Å
• b: 15.1605 ± 0.0007 Å
• c: 12.3997 ± 0.0004 Å
• α: 90°
• β: 104.013 ± 0.003°
• γ: 90°
• Cell volume: 1872.23 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No