Information card for entry 7014587

Structure parameters

• Chemical name: 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde
• Formula: C8 H6 N4 O S
• Calculated formula: C8 H6 N4 O S
• SMILES: s1c(cnc1Nc1ncccn1)C=O
• Title of publication: Unexpected multiple bond cleavage and rearrangement of organosulfide ligands in the presence of Cu(II) assisted by solvothermal and solvothermal-microwave conditions.
• Authors of publication: Delgado, Salomé; Gallego, Almudena; Castillo, Oscar; Zamora, Félix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 847 - 852
• a: 5.4675 ± 0.0004 Å
• b: 21.7393 ± 0.0016 Å
• c: 8.3532 ± 0.0005 Å
• α: 90°
• β: 120.377 ± 0.004°
• γ: 90°
• Cell volume: 856.56 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No