Information card for entry 4075394

Structure parameters

• Formula: C42 H51 Cl3 N3 O2 Ta
• Calculated formula: C42 H51 Cl3 N3 O2 Ta
• SMILES: [Ta]12345(Cl)(Cl)(Cl)([N](c6c(cccc6C)C)=C(C(N1c1c(cccc1C)C)=C=Nc1c(cccc1C)C)CCC(=O)OCC)[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: 9.436 ± 0.004 Å
• b: 11.148 ± 0.004 Å
• c: 20.172 ± 0.008 Å
• α: 76.47 ± 0.03°
• β: 76.69 ± 0.03°
• γ: 80.3 ± 0.03°
• Cell volume: 1992.8 ± 1.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0523
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No