Information card for entry 1568431

Structure parameters

• Formula: C46 H80 Al Cu N4 Si3
• Calculated formula: C46 H80 Al Cu N4 Si3
• Title of publication: Structural snapshots of an Al-Cu bond-mediated transformation of terminal acetylenes.
• Authors of publication: Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2866 - 2876
• a: 15.0696 ± 0.0004 Å
• b: 16.5798 ± 0.0005 Å
• c: 20.4317 ± 0.0004 Å
• α: 90°
• β: 91.457 ± 0.002°
• γ: 90°
• Cell volume: 5103.2 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No