Information card for entry 7109270

Structure parameters

• Formula: C88 H112 Al2 N4
• Calculated formula: C88 H112 Al2 N4
• SMILES: [Al@]12(N([C@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C)[Al@@]12N([C@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1.[Al@@]12(N([C@@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C)[Al@]12N([C@@](C(=[N]1c1c(cccc1C(C)C)C(C)C)C)(C)C(=C2)c1ccc(cc1)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Activation of alkynes by an alpha-diimine-stabilized Al-Al-bonded compound: insertion into the Al-Al bond or cycloaddition to AlN2C2 rings
• Authors of publication: Yanxia Zhao; Yanyan Liu; Yibo Lei; Biao Wu; Xiao-Juan Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4546
• a: 19.133 ± 0.004 Å
• b: 18.651 ± 0.004 Å
• c: 20.965 ± 0.005 Å
• α: 90°
• β: 95.545 ± 0.003°
• γ: 90°
• Cell volume: 7446 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No