Information card for entry 7025295

Structure parameters

• Formula: C22 H22 Cu N2 Na2 O9
• Calculated formula: C22 H22 Cu N2 Na2 O9
• SMILES: O.O=C1O[Cu]2(N(C1=O)c1c(cc(C)cc1C)C)N(C(=O)C(=O)O2)c1c(cc(C)cc1C)C.O.O.[Na+].[Na+]
• Title of publication: Variation of the ground spin state in homo- and hetero-octanuclear copper(ii) and nickel(ii) double-star complexes with a meso-helicate-type metallacryptand core
• Authors of publication: Pardo, Emilio; Dul, Marie-Claire; Lescouëzec, Rodrigue; Chamoreau, Lise-Marie; Journaux, Yves; Pasán, Jorge; Ruiz-Pérez, Catalina; Julve, Miguel; Lloret, Francesc; Ruiz-García, Rafael; Cano, Joan
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4786
• a: 23.4405 ± 0.0015 Å
• b: 19.8751 ± 0.0015 Å
• c: 14.5335 ± 0.0015 Å
• α: 84.359 ± 0.003°
• β: 57.542 ± 0.004°
• γ: 38.099 ± 0.016°
• Cell volume: 2759 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1491
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No