Information card for entry 1568435

Structure parameters

• Formula: C57 H80 Al Cu N4 Si2
• Calculated formula: C57 H80 Al Cu N4 Si2
• SMILES: [Cu]1(=C2N(C(C)C)C(C)=C(N2C(C)C)C)[C]([Al]2(N([Si](C)(C)CC[Si](N2c2c(cccc2C(C)C)C(C)C)(C)C)c2c(cccc2C(C)C)C(C)C)[C]1#Cc1ccccc1)#Cc1ccccc1
• 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: 20.8885 ± 0.0002 Å
• b: 13.8728 ± 0.0001 Å
• c: 19.6118 ± 0.0002 Å
• α: 90°
• β: 101.347 ± 0.001°
• γ: 90°
• Cell volume: 5572.06 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No