Information card for entry 7041721

Structure parameters

• Formula: C56 H46 Cl2 Mn2 N8 O14
• Calculated formula: C56 H46 Cl2 Mn2 N8 O14
• SMILES: c1cccc2c3cccc[n]3[Mn]34([n]12)([O]=C(O[Mn]12([n]5c(c6cccc[n]16)cccc5)([n]1ccccc1c1[n]2cccc1)[O]=C(O4)c1cc(OC)ccc1)c1cc(OC)ccc1)[n]1ccccc1c1[n]3cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 9.1362 ± 0.0004 Å
• b: 23.6792 ± 0.001 Å
• c: 12.2498 ± 0.0005 Å
• α: 90°
• β: 92.857 ± 0.001°
• γ: 90°
• Cell volume: 2646.8 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No