Information card for entry 1512899

Structure parameters

• Chemical name: octachloridobis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)tetracopper
• Formula: C30 H30 Cl8 Cu4 N10
• Calculated formula: C30 H30 Cl8 Cu4 N10
• SMILES: [Cu]12([Cl][Cu]3([Cl][Cu]([Cl][Cu]45(Cl)[n]6c(nc(cc6n6[n]5c(cc6C)C)C)c5[n]4cccc5)([Cl]3)Cl)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: 20.1333 ± 0.0006 Å
• b: 11.6425 ± 0.0006 Å
• c: 17.1806 ± 0.0006 Å
• α: 90°
• β: 112.518 ± 0.002°
• γ: 90°
• Cell volume: 3720.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No