Information card for entry 7020580

Structure parameters

• Formula: C108 H102 Cl12 Fe3 N12 O18
• Calculated formula: C108 H104 Cl12 Fe3 N12 O18
• SMILES: C12C(=O)O[Fe]34([n]5c(cc(n15)c1ccccc1OC)c1ccccc1OC)([n]1c(cc(n1C(C(=O)O4)n1[n]3c(cc1c1ccccc1OC)c1ccccc1OC)c1ccccc1OC)c1ccccc1OC)[n]1n2c(c2ccccc2OC)cc1c1ccccc1OC.[nH]1[nH+]c(cc1c1ccccc1OC)c1ccccc1OC.O.C(Cl)Cl.Cl[Fe](Cl)(Cl)[Cl-].[nH]1[nH+]c(cc1c1ccccc1OC)c1ccccc1OC.O.C(Cl)Cl.Cl[Fe](Cl)(Cl)[Cl-]
• Title of publication: Synthesis of new bulky bis(pyrazolyl)methane carboxylate (heteroscorpionate) ligands and their complexes with iron, manganese and nickel.
• Authors of publication: Jones, Michael W.; Baldwin, Jack E.; Cowley, Andrew R.; Dilworth, Jonathan R.; Karpov, Alexei; Smiljanic, Nicolas; Thompson, Amber L.; Adlington, Robert M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14068 - 14086
• a: 12.0788 ± 0.0002 Å
• b: 14.7551 ± 0.0002 Å
• c: 17.433 ± 0.0002 Å
• α: 65.792 ± 0.0005°
• β: 83.7864 ± 0.0004°
• γ: 86.3306 ± 0.0005°
• Cell volume: 2816.45 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0878
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No