Information card for entry 7020570

Structure parameters

• Formula: C36 H32 N4 O6
• Calculated formula: C36 H32 N4 O6
• SMILES: C(C(=O)O)(n1nc(cc1c1ccccc1OC)c1ccccc1OC)n1nc(cc1c1ccccc1OC)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: 12.1397 ± 0.0002 Å
• b: 12.9915 ± 0.0002 Å
• c: 19.7574 ± 0.0002 Å
• α: 91.918 ± 0.0003°
• β: 94.767 ± 0.0003°
• γ: 93.8292 ± 0.0005°
• Cell volume: 3095.9 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No