Information card for entry 7056351

Structure parameters

• Formula: C10 H14 N4
• Calculated formula: C10 H14 N4
• SMILES: n1cnc2nc(C)cc(CC(C)C)n12
• Title of publication: Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine by platinum(II) ion
• Authors of publication: Łakomska, Iwona; babinska, magdalena; Wojtczak, Andrzej; Kozakiewicz, Anna; Sitkowski, Jerzy; Jarzecki, Andrzej A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 11.469 ± 0.004 Å
• b: 9.506 ± 0.001 Å
• c: 19.52 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No