Information card for entry 4316254

Structure parameters

• Formula: C26 H20 N4 O2
• Calculated formula: C26 H20 N4 O2
• SMILES: O=C1C(=CC(=O)C=C1)C(n1nc(cc1)c1ccccc1)(C)n1nc(cc1)c1ccccc1
• Title of publication: Para-Quinone-Containing Bis(pyrazol-1-yl)methane Ligands: Coordination Behavior Toward CoII and a C-H Activation Reaction with CeIV
• Authors of publication: Florian Blasberg; Jan W. Bats; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7435 - 7445
• a: 13.5748 ± 0.001 Å
• b: 8.6772 ± 0.0004 Å
• c: 18.9711 ± 0.0015 Å
• α: 90°
• β: 100.306 ± 0.006°
• γ: 90°
• Cell volume: 2198.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0714
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No