Information card for entry 4302270

Structure parameters

• Formula: C70 H94 Cl8 N2 O8 Ta2
• Calculated formula: C70 H94 Cl8 N2 O8 Ta2
• SMILES: c12c(cc(cc1c1cccc3[n]1[Ta]1(O2)(Oc2c3cc(cc2C(C)(C)C)C(C)(C)C)(O[Ta]23([n]4c(c5c(c(cc(c5)C(C)(C)C)C(C)(C)C)O2)cccc4c2cc(cc(c2O3)C(C)(C)C)C(C)(C)C)(O1)[OH2])[OH2])C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked Bis(phenolate) Pincer Ligand: Ta‒N π-Bonding Influences Pincer Ligand Geometry
• Authors of publication: Tonks, Ian A.; Henling, Larry M.; Day, Michael W.; Bercaw, John E.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5096 - 5105
• a: 16.057 ± 0.0007 Å
• b: 12.8407 ± 0.0006 Å
• c: 18.4561 ± 0.0009 Å
• α: 90°
• β: 103.542 ± 0.003°
• γ: 90°
• Cell volume: 3699.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No