Information card for entry 7020578

Structure parameters

• Formula: C72 H62 Fe N8 O12
• Calculated formula: C72 H62 Fe N8 O12
• SMILES: [Fe]1234([n]5c(c6c(cccc6)OC)cc(n5C(C(=O)O1)n1c(cc(c5ccccc5OC)[n]31)c1c(cccc1)OC)c1ccccc1OC)[n]1c(c3c(cccc3)OC)cc(n1C(C(=O)O2)n1c(cc(c2ccccc2OC)[n]41)c1c(cccc1)OC)c1ccccc1OC
• 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: 11.167 ± 0.002 Å
• b: 12.168 ± 0.002 Å
• c: 13.514 ± 0.002 Å
• α: 110.506 ± 0.006°
• β: 111.012 ± 0.008°
• γ: 99.483 ± 0.008°
• Cell volume: 1514.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections: 0.3122
• Weighted residual factors for significantly intense reflections: 0.2998
• Weighted residual factors for all reflections included in the refinement: 0.312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No