Information card for entry 4308420

Structure parameters

• Formula: C40 H32 Cl Mn N2 O8
• Calculated formula: C40 H32 Cl Mn N2 O8
• SMILES: Cl(=O)(=O)(=O)[O-].[Mn]12(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)([n]1ccccc1)[n]1ccccc1
• Title of publication: Synthesis, Crystal Structure, and High-Precision High-Frequency and -Field Electron Paramagnetic Resonance Investigation of a Manganese(III) Complex: [Mn(dbm)2(py)2](ClO4)
• Authors of publication: Aromí, Guillem; Telser, Joshua; Ozarowski, Andrew; Brunel, Louis-Claude; Stoeckli-Evans, Helen-Margaret; Krzystek, J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 187 - 196
• a: 8.2851 ± 0.0004 Å
• b: 24.0826 ± 0.0009 Å
• c: 17.9576 ± 0.0009 Å
• α: 90°
• β: 100.144 ± 0.004°
• γ: 90°
• Cell volume: 3527 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No