Information card for entry 7019462

Structure parameters

• Formula: C23 H38 N6 S Zr
• Calculated formula: C23 H38 N6 S Zr
• SMILES: [Zr]123([S]=C(N3c3ccccc3)N(C)C)(n3c(ccc3CN2C(C)(C)C)C[N]1(C)C)N(C)C
• Title of publication: Zirconium complexes incorporated with asymmetrical tridentate pincer type mono- and di-anionic pyrrolyl ligands: mechanism and reactivity as catalytic precursors.
• Authors of publication: Hsu, Jia-Wei; Lin, Yu-Chun; Hsiao, Ching-Sheng; Datta, Amitabha; Lin, Chia-Her; Huang, Jui-Hsien; Tsai, Jing-Cherng; Hsu, Wei-Che
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7700 - 7707
• a: 9.459 ± 0.0006 Å
• b: 26.1531 ± 0.0016 Å
• c: 10.9676 ± 0.0007 Å
• α: 90°
• β: 109.209 ± 0.003°
• γ: 90°
• Cell volume: 2562.1 ± 0.3 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No