Information card for entry 4087348

Structure parameters

• Formula: C21 H23 N3 S2 Zr
• Calculated formula: C21 H23 N3 S2 Zr
• SMILES: [Zr]12(Sc3ccccc3c3[n]2c(ccc3)c2ccccc2S1)(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: 8.0329 ± 0.0003 Å
• b: 19.9615 ± 0.0007 Å
• c: 26.0925 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4183.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 2.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No