Information card for entry 7109268

Structure parameters

• Formula: C78 H106 Al2 N4 O2
• Calculated formula: C78 H106 Al2 N4 O2
• SMILES: C1(=C(C)N([Al](N1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)C(=C(\[Al]1(N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)c1ccccc1)\c1ccccc1)c1c(cccc1C(C)C)C(C)C)C
• 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: 11.941 ± 0.005 Å
• b: 20.21 ± 0.008 Å
• c: 14.884 ± 0.006 Å
• α: 90°
• β: 104.312 ± 0.005°
• γ: 90°
• Cell volume: 3480 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1725
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No