Information card for entry 7020583

Structure parameters

• Formula: C96 H110 N8 Ni O14
• Calculated formula: C96 H110 N8 Ni O14
• SMILES: C1(=O)C2n3[n](c(cc3c3ccccc3OC(C)C)c3ccccc3OC(C)C)[Ni]34(O1)([n]1c(c5c(cccc5)OC(C)C)cc(c5ccccc5OC(C)C)n21)[n]1c(cc(n1C(C(=O)O3)n1c(cc(c2c(cccc2)OC(C)C)[n]41)c1ccccc1OC(C)C)c1ccccc1OC(C)C)c1ccccc1OC(C)C.C1CCCO1.C1CCCO1
• 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: 13.8101 ± 0.0002 Å
• b: 16.6015 ± 0.0003 Å
• c: 18.5646 ± 0.0003 Å
• α: 90°
• β: 96.6213 ± 0.0009°
• γ: 90°
• Cell volume: 4227.89 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No