Information card for entry 4110906

Structure parameters

• Formula: C36 H57 N8 Ta
• Calculated formula: C36 H57 N8 Ta
• SMILES: [Ta]1(=C2N(C=CN2CCN1c1ccc(cc1)C)CCNc1ccc(cc1)C)(N(C)C)(N(C)C)(N(C)C)N(C)C.c1cc(ccc1)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: 12.669 ± 0.005 Å
• b: 11.681 ± 0.005 Å
• c: 25.201 ± 0.005 Å
• α: 90 ± 0.005°
• β: 87.021 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3724 ± 2 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: 0.0438
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No