Information card for entry 4087349

Structure parameters

• Formula: C23 H29 N4 S2 Ta
• Calculated formula: C23 H29 N4 S2 Ta
• SMILES: [Ta]12(Sc3ccccc3c3[n]2c(ccc3)c2ccccc2S1)(N(C)C)(N(C)C)N(C)C
• Title of publication: Synthesis of a Bis(thiophenolate)pyridine Ligand and Its Titanium, Zirconium, and Tantalum Complexes.
• Authors of publication: Lenton, Taylor N.; VanderVelde, David G.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Pages of publication: 7492 - 7499
• a: 23.134 ± 0.0009 Å
• b: 54.087 ± 0.002 Å
• c: 7.316 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9154.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No