Information card for entry 7041723

Structure parameters

• Formula: C28 H26 Mn N2 O8
• Calculated formula: C28 H26 Mn N2 O8
• SMILES: [Mn]1(OC(=O)c2c(OC)cccc2)(OC(=O)c2c(OC)cccc2)([OH2])([OH2])[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Determination of ZFS parameters from the EPR spectra of mono-, di- and trinuclear Mn(II) complexes: impact of magnetic coupling.
• Authors of publication: Escriche-Tur, Luis; Font-Bardia, Mercè; Albela, Belén; Corbella, Montserrat
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2699 - 2714
• a: 25.088 ± 0.003 Å
• b: 20.956 ± 0.003 Å
• c: 20.011 ± 0.003 Å
• α: 90°
• β: 102.342 ± 0.005°
• γ: 90°
• Cell volume: 10278 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No