Information card for entry 7020571

Structure parameters

• Formula: C44 H48 N4 O6
• Calculated formula: C44 H48 N4 O6
• SMILES: O(c1c(cccc1)c1n(nc(c1)c1ccccc1OC(C)C)C(n1nc(cc1c1ccccc1OC(C)C)c1ccccc1OC(C)C)C(=O)O)C(C)C
• 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: 13.9875 ± 0.0001 Å
• b: 17.3504 ± 0.0002 Å
• c: 16.4504 ± 0.0002 Å
• α: 90°
• β: 102.276 ± 0.0006°
• γ: 90°
• Cell volume: 3901.03 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No