Information card for entry 4079011

Structure parameters

• Formula: C34 H48 Zr
• Calculated formula: C34 H48 Zr
• SMILES: [ZrH2]12345678([c]9([cH]1[c]2([c]13c(ccc([c]491)C)C)C(C)C)C(C)C)[c]1([c]28[c]7([c]6([cH]51)C(C)C)c(ccc2C)C)C(C)C
• 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: 9.2216 ± 0.0012 Å
• b: 9.368 ± 0.0012 Å
• c: 18.482 ± 0.002 Å
• α: 96.771 ± 0.001°
• β: 98.066 ± 0.001°
• γ: 109.544 ± 0.001°
• Cell volume: 1466.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No