Information card for entry 7009681

Structure parameters

• Formula: C26 H27 Cl3 N3 O Ta
• Calculated formula: C26 Cl3 N3 O Ta
• SMILES: [Ta]12345(Cl)(Cl)(OC(c6ccccn6)c6cccc[n]16)[c]1(C)[c]4(C)[c]5([c]2([c]31C)C)C.[Cl-].c1ncccc1
• Title of publication: Synthesis and characterization of 2-pyridylalkoxide complexes of titanium, zirconium and tantalum. Crystal structures of TiCp*Me2(OCMePy2) and TaCp*Cl3(OCPy3) (Cp* = η5-C5Me5, Py = C5H4N)
• Authors of publication: Fandos, Rosa; Hernández, Carolina; Otero, Antonio; Rodríguez, Ana; Ruiz, Maria José; Terreros, Pilar
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2990
• a: 15.369 ± 0.006 Å
• b: 16.609 ± 0.0006 Å
• c: 12.455 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3179 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No