Information card for entry 7031906

Structure parameters

• Formula: C40 H46 Cl2 Mn N2 O4
• Calculated formula: C40 H46 Cl2 Mn N2 O4
• SMILES: C(C)(C)(C)c1c2O[Mn]345([N](c6cc(Cl)ccc6O5)=c5c(=[O]4)c(C(C)(C)C)cc(C(C)(C)C)c5)[N](=c4cc(Cl)ccc4=[O]3)c2cc(C(C)(C)C)c1
• Title of publication: Switching and redox isomerism in first-row transition metal complexes containing redox active Schiff base ligands.
• Authors of publication: Sasmal, Ashok; Garribba, Eugenio; Gómez-García, Carlos J; Desplanches, Cédric; Mitra, Samiran
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 15958 - 15967
• a: 11.8538 ± 0.0005 Å
• b: 12.847 ± 0.0006 Å
• c: 14.7605 ± 0.0007 Å
• α: 68.292 ± 0.002°
• β: 80.533 ± 0.002°
• γ: 81.195 ± 0.002°
• Cell volume: 2049.5 ± 0.16 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: 0.0707
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No