Information card for entry 1512897

Structure parameters

• Chemical name: dichlorido(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)copper
• Formula: C15 H15 Cl2 Cu N5
• Calculated formula: C15 H15 Cl2 Cu N5
• SMILES: [Cu]12(Cl)(Cl)[n]3c(nc(cc3n3[n]2c(cc3C)C)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: 9.1063 ± 0.0006 Å
• b: 12.5987 ± 0.0008 Å
• c: 14.4209 ± 0.0009 Å
• α: 96.15 ± 0.003°
• β: 90.778 ± 0.003°
• γ: 92.127 ± 0.003°
• Cell volume: 1643.56 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No