Information card for entry 4110905

Structure parameters

• Formula: C31 H42 N7 Ta
• Calculated formula: C31 H42 N7 Ta
• SMILES: c1(N2[Ta]3(N(C)C)(N(C)C)(=C4N(C=CN4CCN3c3ccc(cc3)C)CC2)N(C)C)ccc(cc1)C.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: 15.668 ± 0.005 Å
• b: 11.495 ± 0.005 Å
• c: 19.926 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.002 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3510 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No