Information card for entry 1512895

Structure parameters

• Chemical name: dichlorido(4-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)copper
• Formula: C13 H11 Cl2 Cu N5
• Calculated formula: C13 H11 Cl2 Cu N5
• SMILES: [Cu]12(Cl)(Cl)[n]3c(nc(cc3n3[n]2ccc3)C)c2[n]1cccc2
• Title of publication: Mono-, di-, tetra- and heptanuclear copper(II) complexes with 4-(3,5-di-R-1H-pyrazol-1-yl)-6-methyl-2-(pyridin-2-yl)pyrimidines (R = H, Me): Syntheses, crystal structures and electrospray ionization mass spectrometry
• Authors of publication: Mark B. Bushuev; Yuri V. Gatilov; Elena B. Nikolaenkova; Vladimir G. Vasiliev; Viktor P. Krivopalov
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 95 - 103
• a: 9.233 ± 0.002 Å
• b: 9.31 ± 0.003 Å
• c: 16.356 ± 0.005 Å
• α: 90°
• β: 92.914 ± 0.013°
• γ: 90°
• Cell volume: 1404.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No