Information card for entry 4079009

Structure parameters

• Formula: C38 H54 Zr
• Calculated formula: C38 H54 Zr
• SMILES: [Zr]123456789([c]%10([cH]1[c]2([c]13[c]4%10c(ccc1C)C)C(C)C)C(C)C)([c]1([cH]5[c]6([c]27[c]81c(ccc2C)C)C(C)C)C(C)C)CCCC9
• Title of publication: Synthesis and Reactivity Studies of Benzo-Substituted Bis(indenyl) Iron and Zirconium Complexes: The Difference a Methyl Group Can Make
• Authors of publication: McGovern, Gregory P.; Hung-Low, Fernando; Tye, Jesse W.; Bradley, Christopher A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3865
• a: 16.7686 ± 0.0013 Å
• b: 9.3871 ± 0.0007 Å
• c: 40.076 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6308.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No