Information card for entry 4515163

Structure parameters

• Chemical name: Copper(II) Barium(II) dimethoxysalen
• Formula: C36 H36 Ba Cu2 N6 O14
• Calculated formula: C36 H36 Ba Cu2 N6 O14
• SMILES: C[O]1c2c3c(C=[N]4CC[N]5=Cc6cccc7c6[O]6[Ba]89%10%11%121([O]3[Cu]456)([O]7C)([O](C)c1c3c(C=[N]4CC[N]5=Cc6cccc(c6[O]9[Cu]45[O]83)[O]%10C)ccc1)([O]=N(=O)O%11)ON(=[O]%12)=O)ccc2
• Title of publication: Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.
• Authors of publication: Finelli, Alba; Hérault, Nelly; Crochet, Aurélien; Fromm, Katharina M.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 10231 - 10242
• a: 11.6329 ± 0.0005 Å
• b: 16.1304 ± 0.0007 Å
• c: 23.2105 ± 0.0011 Å
• α: 79.04 ± 0.004°
• β: 87.041 ± 0.004°
• γ: 89.654 ± 0.004°
• Cell volume: 4270.1 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0898
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No