Information card for entry 4064840

Structure parameters

• Formula: C44 H52 Hf N2
• Calculated formula: C44 H52 Hf N2
• SMILES: [Hf]1(N(C2=CC=CC=CC2=[N]1CCCC)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Aminotroponiminato Hafnium and Zirconium Complexes: Synthesis and Ethylene/1-Octene Copolymerization Study
• Authors of publication: Szuromi, Endre; Klosin, Jerzy; Abboud, Khalil A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4589
• a: 8.9628 ± 0.0008 Å
• b: 22.453 ± 0.002 Å
• c: 19.2162 ± 0.0017 Å
• α: 90°
• β: 102.029 ± 0.002°
• γ: 90°
• Cell volume: 3782.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No