Information card for entry 4303492

Structure parameters

• Formula: C45 H35 Mn3 N9 O28.54 S4
• Calculated formula: C45 H35 Mn3 N9 O28.54 S4
• Title of publication: Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties
• Authors of publication: Carole Baffert; Maylis Orio; Dimitrios A. Pantazis; Carole Duboc; Allan G. Blackman; Geneviève Blondin; Frank Neese; Alain Deronzier; Marie-Noëlle Collomb
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10281 - 10288
• a: 14.251 ± 0.005 Å
• b: 15.245 ± 0.005 Å
• c: 24.672 ± 0.005 Å
• α: 90°
• β: 92.045 ± 0.005°
• γ: 90°
• Cell volume: 5357 ± 3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No