Information card for entry 4307388

Structure parameters

• Formula: C5 H14 Cl N3
• Calculated formula: C5 H14 Cl N3
• SMILES: [Cl-].[NH2+]=C(N(C)C)N(C)C
• 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: 6.969 ± 0.0002 Å
• b: 13.108 ± 0.0004 Å
• c: 9.2807 ± 0.0003 Å
• α: 90°
• β: 104.757 ± 0.002°
• γ: 90°
• Cell volume: 819.82 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No