Information card for entry 4079005

Structure parameters

• Formula: C34 H46 Fe
• Calculated formula: C34 H46 Fe
• SMILES: [Fe]12345678([c]9([cH]1[c]2([c]13[c]49c(ccc1C)C)C(C)C)C(C)C)[c]1([cH]5[c]6([c]27c(ccc([c]812)C)C)C(C)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: 11.698 ± 0.004 Å
• b: 14.929 ± 0.004 Å
• c: 16.192 ± 0.005 Å
• α: 90.757 ± 0.005°
• β: 95.818 ± 0.005°
• γ: 90.723 ± 0.005°
• Cell volume: 2812.7 ± 1.5 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: 0.0981
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No