Information card for entry 4316256

Structure parameters

• Formula: C28 H26 N4 O2
• Calculated formula: C28 H26 N4 O2
• SMILES: O(c1c(cc(OC)cc1)C(C)(n1nc(cc1)c1ccccc1)n1nc(cc1)c1ccccc1)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: 16.006 ± 0.0016 Å
• b: 17.5251 ± 0.0014 Å
• c: 8.2778 ± 0.0008 Å
• α: 90°
• β: 100.778 ± 0.008°
• γ: 90°
• Cell volume: 2281 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No