Information card for entry 4110903

Structure parameters

• Formula: C35 H53 N4 Ta
• Calculated formula: C35 H53 N4 Ta
• SMILES: [Ta]123(CC(C)(C)C)(=C4N(C=CN4CCN2c2c(cc(cc2C)C)C)CC3N1c1c(cc(C)cc1C)C)CC(C)(C)C
• Title of publication: Synthesis, Reactivity, and DFT Studies of Tantalum Complexes Incorporating Diamido-N-heterocyclic Carbene Ligands. Facile Endocyclic C-H Bond Activation
• Authors of publication: Liam P. Spencer; Chad Beddie; Michael B. Hall; Michael D. Fryzuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12531 - 12543
• a: 9.6793 ± 0.0001 Å
• b: 22.4522 ± 0.0003 Å
• c: 16.099 ± 0.0002 Å
• α: 90°
• β: 104.649 ± 0.001°
• γ: 90°
• Cell volume: 3384.93 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No