Information card for entry 7056348

Structure parameters

• Formula: C20 H28 Cl2 N8 Pt
• Calculated formula: C20 H28 Cl2 N8 Pt
• SMILES: [Pt](Cl)(Cl)([n]1cnn2c1nc(C)cc2CC(C)C)[n]1cnn2c1nc(C)cc2CC(C)C
• 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: 10.5079 ± 0.0003 Å
• b: 12.9149 ± 0.0004 Å
• c: 19.0193 ± 0.0007 Å
• α: 90°
• β: 104.295 ± 0.004°
• γ: 90°
• Cell volume: 2501.16 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No