Information card for entry 4075395

Structure parameters

• Formula: C49 H39 Al F15 N2 O4 Ta
• Calculated formula: C49 H39 Al F15 N2 O4 Ta
• SMILES: [Ta]12345678(OC(=[O][Al](c9c(F)c(F)c(F)c(F)c9F)(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)C(C8)(C)C)(N([CH]6=[CH]7N1c1ccc(OC)cc1)c1ccc(OC)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Synthesis, Structure, and Reactivity of Tantalum and Tungsten Homoenolate Complexes
• Authors of publication: Tsurugi, Hayato; Ohno, Takashi; Yamagata, Tsuneaki; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3179
• a: 11.6461 ± 0.001 Å
• b: 30.716 ± 0.003 Å
• c: 14.1092 ± 0.0008 Å
• α: 90°
• β: 109.847 ± 0.003°
• γ: 90°
• Cell volume: 4747.4 ± 0.7 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No