Information card for entry 4067885

Structure parameters

• Formula: C40 H56 Al N5 O3
• Calculated formula: C36 H46 Al N5 O2
• SMILES: [Al]1(C)(C)OC(=N\c2ccc(cc2)C)/N(CC[n+]2c(n(c3c(cc(cc3C)C)C)cc2)/C(=N/c2ccc(cc2)C)O1)C(C)(C)C
• Title of publication: Subtle Reactivities of Boron and Aluminum Complexes with Amino-Linked N-Heterocyclic Carbene Ligation
• Authors of publication: Tai, Chia-Cheng; Chang, Ya-Ting; Tsai, Jie-Hong; Jurca, Titel; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 637
• a: 13.5261 ± 0.0003 Å
• b: 13.5261 ± 0.0003 Å
• c: 21.1284 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3865.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1804
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No