Information card for entry 4127405

Structure parameters

• Formula: C77 H110 Al Cl2 K N4 O7
• Calculated formula: C77 H110 Al Cl2 K N4 O7
• Title of publication: Reversible, Room-Temperature C-C Bond Activation of Benzene by an Isolable Metal Complex.
• Authors of publication: Hicks, Jamie; Vasko, Petra; Goicoechea, Jose M.; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 28
• Pages of publication: 11000 - 11003
• a: 14.6746 ± 0.001 Å
• b: 12.851 ± 0.0006 Å
• c: 39.91 ± 0.002 Å
• α: 90°
• β: 93.387 ± 0.006°
• γ: 90°
• Cell volume: 7513.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No