Information card for entry 4110907

Structure parameters

• Formula: C46 H50 N4 Ta
• Calculated formula: C46 H50 N4 Ta
• SMILES: [Ta]1(=Cc2ccccc2)(N(CCN2C=1N(C=C2)CCNc1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 11.0925 ± 0.001 Å
• b: 27.769 ± 0.003 Å
• c: 13.3194 ± 0.0014 Å
• α: 90°
• β: 96.253 ± 0.004°
• γ: 90°
• Cell volume: 4078.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No