Information card for entry 7017388

Structure parameters

• Formula: C38 H32 Cl2 Mn2 N8 O12
• Calculated formula: C38 H32 Cl2 Mn2 N8 O12
• SMILES: [Mn]123(O[Mn]4([n]5ccccc5c5cccc[n]45)([O]=C(O2)c2ccccc2Cl)([O]=C(O3)c2ccccc2Cl)[OH2])([n]2ccccc2c2cccc[n]12)ON(=O)=O.N#CC.N#CC.O=N(=O)[O-]
• Title of publication: Magneto-structural correlations in dinuclear Mn(iii) compounds with formula [{Mn(L)(NN)}(μ-O)(μ-2-RC(6)H(4)COO)(2){Mn(L')(NN)}](n+).
• Authors of publication: Gómez, Verónica; Corbella, Montserrat; Roubeau, Olivier; Teat, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11968 - 11975
• a: 17.678 ± 0.0015 Å
• b: 24.196 ± 0.002 Å
• c: 10.226 ± 0.0009 Å
• α: 90°
• β: 104.927 ± 0.003°
• γ: 90°
• Cell volume: 4226.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.12
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No