Information card for entry 7020572

Structure parameters

• Formula: C35 H32 N4 O4
• Calculated formula: C35 H32 N4 O4
• SMILES: C(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: 11.2058 ± 0.0002 Å
• b: 11.4803 ± 0.0002 Å
• c: 12.5044 ± 0.0002 Å
• α: 68.4885 ± 0.0009°
• β: 76.8457 ± 0.0008°
• γ: 78.7278 ± 0.0008°
• Cell volume: 1446.14 ± 0.04 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: 0.0687
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No