Information card for entry 4316261

Structure parameters

• Formula: C27 H24 N4 O2
• Calculated formula: C27 H24 N4 O2
• SMILES: n1(nc(c2ccccc2)cc1)C(n1nc(c2ccccc2)cc1)c1cc(OC)ccc1OC
• 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: 12.9509 ± 0.0017 Å
• b: 8.3759 ± 0.0011 Å
• c: 21.267 ± 0.003 Å
• α: 90°
• β: 102.702 ± 0.012°
• γ: 90°
• Cell volume: 2250.5 ± 0.5 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 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: 0.1406
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No