Information card for entry 4127407

Structure parameters

• Formula: C146 H180 Al2 K2 N4 O2
• Calculated formula: C146 H180 Al2 K2 N4 O2
• 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: 12.0844 ± 0.0003 Å
• b: 15.1299 ± 0.0005 Å
• c: 18.6922 ± 0.0005 Å
• α: 68.703 ± 0.003°
• β: 89.157 ± 0.002°
• γ: 89.394 ± 0.002°
• Cell volume: 3183.82 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No