Information card for entry 4113614

Structure parameters

• Formula: C37 H39 Hf N O
• Calculated formula: C37 H39 Hf N O
• SMILES: [Hf]1([O](C)c2c(N1c1c(cc(cc1C)C)C)cccc2)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: A Fully Integrated High-Throughput Screening Methodology for the Discovery of New Polyolefin Catalysts: Discovery of a New Class of High Temperature Single-Site Group (IV) Copolymerization Catalysts
• Authors of publication: Thomas R. Boussie; Gary M. Diamond; Christopher Goh; Keith A. Hall; Anne M. LaPointe; Margarete Leclerc; Cheryl Lund; Vince Murphy; James A. W. Shoemaker; Ursula Tracht; Howard Turner; Jessica Zhang; Tetsuo Uno; Robert K. Rosen; James C. Stevens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4306 - 4317
• a: 18.105 ± 0.003 Å
• b: 18.621 ± 0.003 Å
• c: 20.437 ± 0.003 Å
• α: 90°
• β: 112.005 ± 0.002°
• γ: 90°
• Cell volume: 6388.1 ± 1.8 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No