Information card for entry 1508077

Structure parameters

• Formula: C70 H92 Cu8 N20 O10
• Calculated formula: C70 H92 Cu8 N20 O10
• SMILES: [Cu]12([O]34[Cu]5([O]6[Cu]7([O]8[Cu]9([O]%10%11[Cu]%12([O]([Cu]%13([O]([Cu]3([n]3n%13c(C)cc3C)n3[n]2c(C)cc3C)C(C4)C6)[n]2n%12c(C)cc2C)C(C%11)C8)[n]2n([Cu]%10(OC(=O)c3ccccc3)([n]3n9c(C)cc3C)[n]3[nH]c(cc3C)C)c(C)cc2C)[n]2n7c(C)cc2C)[n]2n5c(C)cc2C)[n]2n1c(C)cc2C)(OC(=O)c1ccccc1)[n]1[nH]c(C)cc1C
• Title of publication: Three new multinuclear motifs in Cu(II)-pyrazolate chemistry
• Authors of publication: Mathivathanan, Logesh; Rivera-Carrillo, Marlyn; Raptis, Raphael G
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 391
• Pages of publication: 201 - 205
• a: 14.402 ± 0.002 Å
• b: 18.496 ± 0.002 Å
• c: 18.766 ± 0.003 Å
• α: 106.245 ± 0.003°
• β: 106.116 ± 0.003°
• γ: 105.183 ± 0.003°
• Cell volume: 4286.9 ± 1 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: 0.2166
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.2687
• Weighted residual factors for all reflections included in the refinement: 0.3146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No