Information card for entry 4110904

Structure parameters

• Formula: C30 H42 Cl N4 Ta
• Calculated formula: C30 H42 Cl N4 Ta
• SMILES: [Ta]123(Cl)(N(c4c(cc(C)cc4C)C)CCN4C=CN(C=14)CC3N2c1c(cc(cc1C)C)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: 9.3783 ± 0.0008 Å
• b: 11.5711 ± 0.001 Å
• c: 14.6775 ± 0.0011 Å
• α: 109.568 ± 0.003°
• β: 90.206 ± 0.003°
• γ: 94.935 ± 0.003°
• Cell volume: 1494.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No