Information card for entry 2011990

Structure parameters

• Chemical name: tetrakis(benzoato-O,O')bis(2,6-diaminopyridine-N)dicopper(II)acetonitrile solvat
• Formula: C42 H40 Cu2 N8 O8
• Calculated formula: C42 H40 Cu2 N8 O8
• SMILES: c1(cccc([n]1[Cu]1234[O]=C(c5ccccc5)O[Cu]1([n]1c(cccc1N)N)([O]=C(c1ccccc1)O3)(OC(c1ccccc1)=[O]2)[O]=C(c1ccccc1)O4)N)N.N#CC.N#CC
• Title of publication: Two dimeric Cu^II^ benzoate derivatives solvated with acetonitrile
• Authors of publication: Lah, Nina; Giester, Gerald; Šegedin, Primož; Murn, Anica; Podlipnik, Katja; Leban, Ivan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 546 - 548
• a: 10.69 ± 0.001 Å
• b: 12.822 ± 0.003 Å
• c: 16.485 ± 0.002 Å
• α: 85.24 ± 0.01°
• β: 71.24 ± 0.01°
• γ: 85.87 ± 0.01°
• Cell volume: 2129.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1466
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes