Information card for entry 2311685

Structure parameters

• Chemical name: bis(chloro-(mu2-(1H)-pyrazol-3-yl-ethan-oxime-N,N')-(pyridine-N)-copper(ii))
• Formula: C20 H22 Cl2 Cu2 N8 O2
• Calculated formula: C20 H22 Cl2 Cu2 N8 O2
• SMILES: [Cu]12(Cl)([n]3ccccc3)n3ccc4C(=[N]([Cu](Cl)([n]5ccccc5)(n5ccc(C(=[N]2O)C)[n]15)[n]34)O)C
• Title of publication: Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.
• Authors of publication: Vologzhanina, Anna V.; Kats, Svitlana V.; Penkova, Larisa V.; Pavlenko, Vadim A.; Efimov, Nikolay N.; Minin, Vadim V.; Eremenko, Igor L.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 5
• Pages of publication: 543 - 554
• a: 8.251 ± 0.004 Å
• b: 8.949 ± 0.003 Å
• c: 9.596 ± 0.003 Å
• α: 64.89 ± 0.012°
• β: 78.49 ± 0.02°
• γ: 66.231 ± 0.016°
• Cell volume: 586.8 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No