Information card for entry 7111285

Structure parameters

• Formula: C122 H96 Cl8 Mn8 N8 O28
• Calculated formula: C122 H96 Cl8 Mn8 N8 O28
• SMILES: c1ccccc1C1=[N]2O[Mn]3456[n]7ccccc7C(c7ccccc7)=[N]3O[Mn]3789([O]%104[Mn]4%11%12([O]5[Mn]2(OC(=O)c2ccccc2)([n]2ccccc12)[O]=C(O4)c1ccccc1)[O]1C(c2ccccc2)=[O][Mn]24([O]57[Mn]7%13%14(O[N]%15=C(c%16cccc[n]%16[Mn]%15([O]2%13)([O]=C(c2ccccc2)O4)OC(=O)c2ccccc2)c2ccccc2)[n]2ccccc2C(c2ccccc2)=[N]7O[Mn]3%1015([O]=C(c1ccccc1)O%14)OC(c1ccccc1)=[O]%12)([O]8C(c1ccccc1)=[O]%11)[O]=C(c1ccccc1)O9)[O]=C(c1ccccc1)O6.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Octanuclearity and tetradecanuclearity in manganese chemistry: an octanuclear manganese(ii)/(iii) complex featuring the novel [Mn8(µ4- O)2(µ3-OH)2]14+ core and [Mn10IIMn4IIIO4(O2CMe)20{(2-py)2C(OH)O}4] (2-py = 2-pyridyl)
• Authors of publication: Milios, Constantinos J.; Kefalloniti, Elena; Raptopoulou, Catherine P.; Terzis, Aris; Vicente, Ramon; Lalioti, Nikolia; Escuer, Albert; Perlepes, Spyros P.
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 819
• a: 32.889 ± 0.008 Å
• b: 16.543 ± 0.004 Å
• c: 33.206 ± 0.008 Å
• α: 90°
• β: 136.09 ± 0.01°
• γ: 90°
• Cell volume: 12530 ± 6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.2252
• Weighted residual factors for significantly intense reflections: 0.1643
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No