Information card for entry 7129516

Structure parameters

• Formula: C59 H99 Al2 Cs2 N4 O2 Si4
• Calculated formula: C59 H99 Al2 Cs2 N4 O2 Si4
• Title of publication: Rubidium and caesium aluminyls: synthesis, structures and reactivity in C–H bond activation of benzene
• Authors of publication: Gentner, Thomas X.; Evans, Matthew J.; Kennedy, Alan R.; Neale, Sam E.; McMullin, Claire L.; Coles, Martyn P.; Mulvey, Robert E.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 23.57265 ± 0.00017 Å
• b: 17.60387 ± 0.00009 Å
• c: 36.1042 ± 0.0002 Å
• α: 90°
• β: 108.725 ± 0.0008°
• γ: 90°
• Cell volume: 14189.2 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No