Information card for entry 7022601

Structure parameters

• Formula: C44 H64 Cl3 Co2 Gd N8 O26
• Calculated formula: C44 H64 Cl3 Co2 Gd N8 O26
• SMILES: [Gd]123456([O]7[Co]89%10%11[O]2C2=C(OC=CC2=[O]3)C[N]2%11CC[N]%10(CC[N]9(CC[N]8(CC2)C)CC2=C7C(=[O]1)C=CO2)C)[O]1[Co]2378[O]5C5=C(OC=CC5=[O]6)C[N]58CC[N]7(CC[N]3(CC[N]2(CC5)C)CC2=C1C(C=CO2)=[O]4)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Di-maltol-polyamine ligands to form heterotrinuclear metal complexes: solid state, aqueous solution and magnetic characterization.
• Authors of publication: Benelli, Cristiano; Borgogelli, Elisa; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5848 - 5859
• a: 15.4681 ± 0.0005 Å
• b: 24.7525 ± 0.0007 Å
• c: 15.9297 ± 0.0005 Å
• α: 90°
• β: 113.196 ± 0.004°
• γ: 90°
• Cell volume: 5606 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No