Information card for entry 4315612

Structure parameters

• Formula: C36 H54 N4 Zr
• Calculated formula: C36 H54 N4 Zr
• SMILES: [Zr]1(N(c2c(cccc2C(C)C)C(C)C)Cc2cc(ccc2)CN1c1c(cccc1C(C)C)C(C)C)(N(C)C)N(C)C
• Title of publication: NCN Trianionic Pincer Ligand Precursors: Synthesis of Bimetallic, Chelating Diamide, and Pincer Group IV Complexes
• Authors of publication: Soumya Sarkar; Kevin P. McGowan; Jeffrey A. Culver; Adam R. Carlson; Jürgen Koller; Andrew J. Peloquin; Melanie K. Veige; Khalil A. Abboud; Adam S. Veige
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5143 - 5156
• a: 8.2682 ± 0.0014 Å
• b: 12.2632 ± 0.0016 Å
• c: 18.8 ± 0.004 Å
• α: 107.72 ± 0.02°
• β: 91.2 ± 0.02°
• γ: 108.229 ± 0.019°
• Cell volume: 1710.4 ± 0.6 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: 0.0353
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No