Information card for entry 4316252

Structure parameters

• Formula: C19 H24 Co N6 O8
• Calculated formula: C19 H24 Co N6 O8
• SMILES: [Co]12([n]3n(C(c4c(OC)ccc(OC)c4)n4[n]1c(cc4C)C)c(cc3C)C)(ON(=O)=O)ON(=[O]2)=O
• 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: 15.1619 ± 0.0015 Å
• b: 9.1001 ± 0.0009 Å
• c: 16.7758 ± 0.0017 Å
• α: 90°
• β: 99.576 ± 0.008°
• γ: 90°
• Cell volume: 2282.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No