Information card for entry 4328595

Structure parameters

• Formula: C44 H30 Cr2 Mn N6 O19
• Calculated formula: C44 H28 Cr2 Mn N6 O19
• SMILES: [OH2][Mn]12([OH2])([O]=C3C(=[O][Cr]45(OC(=O)C(=O)O4)(O3)[n]3c4c(ccc3)ccc3c4[n]5ccc3)O1)[n]1c3c4c(ccc[n]24)ccc3ccc1.c1ccc2c3c4c(cc2)ccc[n]4[Cr]24(OC(=O)C(=O)O2)(OC(=O)C(=O)O4)[n]13.O
• Title of publication: Theoretical Insights into the Ferromagnetic Coupling in Oxalato-Bridged Chromium(III)-Cobalt(II) and Chromium(III)-Manganese(II) Dinuclear Complexes with Aromatic Diimine Ligands
• Authors of publication: Julia Vallejo; Isabel Castro; Mariadel Déniz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Rafael Ruiz-García; Joan Cano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3289 - 3301
• a: 10.9438 ± 0.0009 Å
• b: 11.0838 ± 0.0013 Å
• c: 20.525 ± 0.003 Å
• α: 80.592 ± 0.011°
• β: 81.995 ± 0.011°
• γ: 64.037 ± 0.007°
• Cell volume: 2201.8 ± 0.5 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: 0.0997
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No