Information card for entry 4071603

Structure parameters

• Formula: C36 H52 N O2 Ta
• Calculated formula: C36 H52 N O2 Ta
• SMILES: [Ta]12(Oc3c(cc(cc3c3[n]2c(ccc3)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)(C)C
• Title of publication: Synthesis and Reactivity of Tantalum Complexes Supported by Bidentate X2and Tridentate LX2Ligands with Two Phenolates Linked to Pyridine, Thiophene, Furan, and Benzene Connectors: Mechanistic Studies of the Formation of a Tantalum Benzylidene and Insertion Chemistry for Tantalum−Carbon Bonds
• Authors of publication: Agapie, Theodor; Day, Michael W.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6123
• a: 11.1983 ± 0.0003 Å
• b: 11.4259 ± 0.0003 Å
• c: 14.4511 ± 0.0004 Å
• α: 88.758 ± 0.001°
• β: 75.244 ± 0.001°
• γ: 70.959 ± 0.001°
• Cell volume: 1686.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No