Information card for entry 4316253

Structure parameters

• Formula: C17 H20 N4 O2
• Calculated formula: C17 H20 N4 O2
• SMILES: O(c1c(cc(OC)cc1)C(n1nc(cc1)C)n1nc(cc1)C)C
• 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: 8.7896 ± 0.0008 Å
• b: 9.5608 ± 0.0009 Å
• c: 11.7126 ± 0.0011 Å
• α: 105.627 ± 0.007°
• β: 97.151 ± 0.008°
• γ: 116.804 ± 0.007°
• Cell volume: 810.67 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No