Information card for entry 4109729

Structure parameters

• Formula: C27 H30 Cl Mn3 N6 O14
• Calculated formula: C27 H30 Cl Mn3 N6 O14
• SMILES: [Mn]12345[O]=C(C)O[Mn]678([O]1[Mn]1([n]9ccccc9C(=[N]1O2)C)(O[N]6=C(c1[n]8cccc1)C)([O]=C(O5)C)OC(=[O]7)C)O[N]4=C(c1[n]3cccc1)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: "Switching On" the Properties of Single-Molecule Magnetism in Triangular Manganese(III) Complexes
• Authors of publication: Theocharis C. Stamatatos; Dolos Foguet-Albiol; Sheng-Chiang Lee; Constantinos C. Stoumpos; Catherine P. Raptopoulou; Aris Terzis; Wolfgang Wernsdorfer; Stephen O. Hill; Spyros P. Perlepes; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9484 - 9499
• a: 12.986 ± 0.005 Å
• b: 14.978 ± 0.006 Å
• c: 23.15 ± 0.01 Å
• α: 90°
• β: 93.82 ± 0.02°
• γ: 90°
• Cell volume: 4493 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0701
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No