Information card for entry 4316260

Structure parameters

• Formula: C23 H32 N4 O4
• Calculated formula: C23 H32 N4 O4
• SMILES: O(C)C1=CC(=O)C(=O)C=C1C(n1nc(C)cc1C)(n1nc(cc1C)C)C.O(CC)CC
• 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: 8.484 ± 0.0012 Å
• b: 14.384 ± 0.003 Å
• c: 19.216 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345 ± 0.6 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No