Information card for entry 4105151

Structure parameters

• Formula: C54 H90 Co3 N12 Na12 O57
• Calculated formula: C54 H24 Co3 N12 Na12 O56.99
• SMILES: C1(=O)N2c3cc(ccc3)N3=C(=O)C(=O)O[Co]4563N(C(C(=O)O5)=O)c3cc(ccc3)N3C(=O)C(=O)N5[Co]7823N(C(=O)C(=O)N8c2cc(ccc2)N2C(=O)C(=O)O[Co]382(N(C(C(=O)O3)=O)c2cc5ccc2)N(C(C(=O)O8)=O)c2cc(ccc2)N7C1=O)c1cc(ccc1)N4C(=O)C(O6)=O.[Na+].O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.[Na+].O.[Na+].O.O.O
• Title of publication: Redox Switch-Off of the Ferromagnetic Coupling in a Mixed-Spin Tricobalt(II) Triple Mesocate
• Authors of publication: Marie-Claire Dul; Emilio Pardo; Rodrigue Lescouëzec; Lise-Marie Chamoreau; Françoise Villain; Yves Journaux; Rafael Ruiz-García; Joan Cano; Miguel Julve; Francesc Lloret; Jorge Pasán; Catalina Ruiz-Pérez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14614 - 14615
• a: 16.0272 ± 0.0011 Å
• b: 16.0272 ± 0.0011 Å
• c: 59.8917 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13323.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.161
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.3119
• Weighted residual factors for all reflections included in the refinement: 0.3565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No