Information card for entry 4071605

Structure parameters

• Formula: C54 H71 O3 Ta
• Calculated formula: C54 H71 O3 Ta
• SMILES: [Ta]123(Oc4c(cc(cc4c4cccc(c5cc(cc(c5O1)C(C)(C)C)C(C)(C)C)c34C(O2)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)(C)C.CCCCC
• 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: 16.4299 ± 0.0008 Å
• b: 17.063 ± 0.0009 Å
• c: 18.7829 ± 0.0009 Å
• α: 74.6 ± 0.002°
• β: 89.357 ± 0.002°
• γ: 73.67 ± 0.002°
• Cell volume: 4860.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No