Information card for entry 7123888

Structure parameters

• Formula: C98 H155 Al2 N7 Na O5
• Calculated formula: C98 H152 Al2 N7 Na O5
• SMILES: C1(=C(C)N([Al]2(N1c1c(cccc1C(C)C)C(C)C)[N](=CC1=[N](C(C)(C)C)[Al]3([N](=C21)C(C)(C)C)N(C(C)=C(N3c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)C.[O]1(CCCC1)[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)C
• Title of publication: Reductive linear- and cyclo-trimerization of isocyanides using an Al‒Al-bonded compound
• Authors of publication: Chen, Weixing; Zhao, Yanxia; Xu, Wenhua; Su, Ji-Hu; Shen, Lingyi; Liu, Li; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.6041 ± 0.0009 Å
• b: 18.0836 ± 0.0011 Å
• c: 18.4143 ± 0.0012 Å
• α: 76.535 ± 0.002°
• β: 71.288 ± 0.002°
• γ: 85.598 ± 0.002°
• Cell volume: 4786.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1552
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No