Information card for entry 7007916

Structure parameters

• Formula: C62 H48 Cl2 Mn4 N12 O10
• Calculated formula: C62 H42 Cl2 Mn4 N12 O10
• SMILES: c1cccc2C(c3ccccn3)=[N]3O[Mn]456[n]7ccccc7C7(c8cccc[n]8[Mn]89%10(Cl)[n]%11ccccc%11C(c%11ccccn%11)=[N]8O[Mn]8([n]%11ccccc%11C%11(c%12cccc[n]%12[Mn]3([n]12)([O]=C(c1ccccc1)O6)(Cl)[O]4%11)O8)([O]79)[O]=C(c1ccccc1)O%10)O5.C(#N)C.C(#N)C
• Title of publication: Di-2-pyridyl ketone oxime [(py)2CNOH] in manganese carboxylate chemistry: mononuclear, dinuclear and tetranuclear complexes, and partial transformation of (py)2CNOH to the gem-diolate(2-) derivative of di-2-pyridyl ketone leading to the formation of NO3-.
• Authors of publication: Milios, Constantinos J.; Kyritsis, Panayotis; Raptopoulou, Catherine P.; Terzis, Aris; Vicente, Ramon; Escuer, Albert; Perlepes, Spyros P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 3
• Pages of publication: 501 - 511
• a: 11.738 ± 0.005 Å
• b: 15.17 ± 0.006 Å
• c: 18.191 ± 0.007 Å
• α: 90°
• β: 103.72 ± 0.01°
• γ: 90°
• Cell volume: 3147 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No