Information card for entry 1512898

Structure parameters

• Chemical name: tetrachlorido(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)dicopper
• Formula: C15 H15 Cl4 Cu2 N5
• Calculated formula: C15 H15 Cl4 Cu2 N5
• SMILES: [Cu]12([n]3n(c4[n]1c(nc(c4)C)c1[n]2cccc1)c(cc3C)C)[Cl][Cu](Cl)(Cl)Cl
• 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: 8.6809 ± 0.0004 Å
• b: 11.9593 ± 0.0005 Å
• c: 18.8121 ± 0.0008 Å
• α: 90°
• β: 101.024 ± 0.001°
• γ: 90°
• Cell volume: 1916.99 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No